当前位置: 首页 » 资料 » 化学物质数据库 » ZINC00881928 (4S,4'S)-7'-hydroxy-6,6,8'-trimethyl-4'-(3-methylphenyl)s

ZINC00881928 (4S,4'S)-7'-hydroxy-6,6,8'-trimethyl-4'-(3-methylphenyl)s

放大字体  缩小字体 更新日期:2018-05-08  浏览次数:2
摘 要:ZINC00881928 (4S,4'S)-7'-hydroxy-6,6,8'-trimethyl-4'-(3-methylphenyl)spiro[1,,3-diazinane-4,2'-chroman]-2-thione,Canonical SMILES: CC1=CC=CC(=C1)C2CC3(CC(NC(=S)N3)(C)C)OC4=C2C=CC(=C4C)O,Isomeric SMILES: CC1=CC=CC(=C1)[C@@H]2C[C@@]3(CC(NC(=S)N3)(C)C)O
[Synonyms]
ZINC00881928
[Structure]
ZINC00881928 (4S,4'S)-7'-hydroxy-6,6,8'-trimethyl-4'-(3-methylphenyl)s

[ Properties Computed from Structure]
Molecular Weight382.51904 [g/mol]
Molecular FormulaC22H26N2O2S
XLogP4.5
H-Bond Donor3
H-Bond Acceptor2
Rotatable Bond Count1
Tautomer Count9
Exact Mass382.171499
MonoIsotopic Mass382.171499
Topological Polar Surface Area53.5
Heavy Atom Count27
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (4S,4'S)-7'-hydroxy-6,6,8'-trimethyl-4'-(3-methylphenyl)spiro[1,
3-diazinane-4,2'-chroman]-2-thione
Canonical SMILES: CC1=CC=CC(=C1)C2CC3(CC(NC(=S)N3)(C)C)OC4=C2C=CC(=C4C)O
Isomeric SMILES: CC1=CC=CC(=C1)[C@@H]2C[C@@]3(CC(NC(=S)N3)(C)C)OC4=C2C=CC(=C4C)O
InChI: InChI=1/C22H26N2O2S/c1-13-6-5-7-15(10-13)17-11-22(12-21(3,
4)23-20(27)24-22)26-19-14(2)18(25)9-8-16(17)19/h5-10,17,25H,11-12H2,
1-4H3,(H2,23,24,27)/t17-,22-/m0/s1/f/h23-24H

 
本文导航:
  • (1) ZINC00881928 (4S,4'S)-7'-hydroxy-6,6,8'-trimethyl-4'-(3-methylphenyl)s
  • 下一篇:鳖甲
  • 上一篇:暂无
 
[ 资料搜索 ]  [ 加入收藏 ]  [ 告诉好友 ]  [ 打印本文 ]  [ 关闭窗口 ]

 

 
推荐图文
推荐资料
热门关注