(3aS,6aS)-3a-(hydroxymethyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-octahydrocyclopenta[c]pyrrole-2-carboxamide

• ChemBase编号: 762482
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)Nc2cc(c3ocnc3)ccc2)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)Nc1cccc(c1)c1cnco1
• InChI: InChI=1S/C18H21N3O3/c22-11-18-6-2-4-14(18)9-21(10-18)17(23)20-15-5-1-3-13(7-15)16-8-19-12-24-16/h1,3,5,7-8,12,14,22H,2,4,6,9-11H2,(H,20,23)/t14-,18+/m1/s1
• InChIKey: QZHSKOMQIIOOGW-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-3a-(hydroxymethyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-octahydrocyclopenta[c]pyrrole-2-carboxamide
• IUPAC传统名: (3aS,6aS)-3a-(hydroxymethyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-hexahydrocyclopenta[c]pyrrole-2-carboxamide
• 别名: (3aS*,6aS*)-3a-(hydroxymethyl)-N-[3-(1,3-oxazol-5-yl)phenyl]hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1556015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0476904
• LogD (pH = 7.4): 1.0476954
• Log P: 1.0476962
• 摩尔折射率: 90.57 cm^3
• 极化性: 35.32964 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.24
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 3