(3aS,6aS)-3a-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-octahydrocyclopenta[c]pyrrole-2-carboxamide

• ChemBase编号: 563227
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: N1(C(=O)Nc2c3c(ccc2)CCCC3)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C19H26N2O2/c22-13-19-10-4-7-15(19)11-21(12-19)18(23)20-17-9-3-6-14-5-1-2-8-16(14)17/h3,6,9,15,22H,1-2,4-5,7-8,10-13H2,(H,20,23)/t15-,19+/m1/s1
• InChIKey: JVSLEBATAZYIMJ-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-3a-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-octahydrocyclopenta[c]pyrrole-2-carboxamide
• IUPAC传统名: (3aS,6aS)-3a-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)-hexahydrocyclopenta[c]pyrrole-2-carboxamide
• 别名: (3aS*,6aS*)-3a-(hydroxymethyl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.500126
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9908326
• LogD (pH = 7.4): 2.9908323
• Log P: 2.9908326
• 摩尔折射率: 92.3291 cm^3
• 极化性: 34.876717 Å^3
• 极化表面积: 52.57 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: 2
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.88
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2