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3-[(R)-(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methyl-1H-

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摘 要: 3-[(R)-(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methyl-1H-,quinolin-2-one,Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3C(C)(C)C)N4CCCCC4,Isomeric SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)[C@H](C3=NN=NN3C(C)(C)C)N4CCCCC4,InChI: InChI=
[Synonyms]

[Structure]
 3-[(R)-(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methyl-1H-

[ Properties Computed from Structure]
Molecular Weight380.48662 [g/mol]
Molecular FormulaC21H28N6O
XLogP2.1
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count4
Tautomer Count2
Exact Mass380.23246
MonoIsotopic Mass380.23246
Topological Polar Surface Area75.9
Heavy Atom Count28
Formal Charge0
Complexity609
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[(R)-(1-tert-butyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methyl-1H-
quinolin-2-one
Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3C(C)(C)C)N4CCCCC4
Isomeric SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)[C@H](C3=NN=NN3C(C)(C)C)N4CCCCC4
InChI: InChI=1/C21H28N6O/c1-14-8-9-17-15(12-14)13-16(20(28)22-17)18(26-10-6-5-
7-11-26)19-23-24-25-27(19)21(2,3)4/h8-9,12-13,18H,5-7,10-11H2,1-4H3,(H,
22,28)/t18-/m1/s1/f/h22H

 
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