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(1R,4S,5R,,6R)-6-[[1-(phenylmethyl)piperidin-4-yl]carbamoyl]bicyclo[2

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摘 要: (1R,4S,5R,,6R)-6-[[1-(phenylmethyl)piperidin-4-yl]carbamoyl]bicyclo[2.2.1]hept-2-,ene-5-carboxylic acid,Canonical SMILES: C1CN(CCC1NC(=O)C2C3CC(C2C(=O)O)C=C3)CC4=CC=CC=C4,Isomeric SMILES: C1CN(CCC1NC(=O)[C@@H]2[C@@H]3C[C@H]([C@H]2C(=O)O)C=C3)CC4=CC=
[Synonyms]

[Structure]
 (1R,4S,5R,,6R)-6-[[1-(phenylmethyl)piperidin-4-yl]carbamoyl]bicyclo[2

[ Properties Computed from Structure]
Molecular Weight354.44274 [g/mol]
Molecular FormulaC21H26N2O3
XLogP2.2
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass354.194343
MonoIsotopic Mass354.194343
Topological Polar Surface Area69.6
Heavy Atom Count26
Formal Charge0
Complexity562
Isotope Atom Count0
Defined Atom StereoCenter Count4
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (1R,4S,5R,
6R)-6-[[1-(phenylmethyl)piperidin-4-yl]carbamoyl]bicyclo[2.2.1]hept-2-
ene-5-carboxylic acid
Canonical SMILES: C1CN(CCC1NC(=O)C2C3CC(C2C(=O)O)C=C3)CC4=CC=CC=C4
Isomeric SMILES: C1CN(CCC1NC(=O)[C@@H]2[C@@H]3C[C@H]([C@H]2C(=O)O)C=C3)CC4=CC=CC=C4
InChI: InChI=1/C21H26N2O3/c24-20(18-15-6-7-16(12-15)19(18)21(25)26)22-17-8-10-
23(11-9-17)13-14-4-2-1-3-5-14/h1-7,15-19H,8-13H2,(H,22,24)(H,25,
26)/t15-,16+,18+,19+/m0/s1/f/h22,25H

 
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