4-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 723919
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N2O3/c21-11-18-7-3-4-12(18)9-20(10-18)17(23)14-8-16(22)19-15-6-2-1-5-13(14)15/h1-2,5-6,8,12,21H,3-4,7,9-11H2,(H,19,22)/t12-,18+/m1/s1
• InChIKey: IENIXBRLRGISAG-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aS,6aS)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(3aS,6aS)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrole-2-carbonyl]-1H-quinolin-2-one
• 别名: 4-{[(3aS*,6aS*)-3a-(hydroxymethyl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.367957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9424533
• LogD (pH = 7.4): 0.94245416
• Log P: 0.94245464
• 摩尔折射率: 88.3498 cm^3
• 极化性: 33.09797 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.56
• LOG S: -1.96
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 2