(3aS,6aS)-N-(4-cyano-2-ethylphenyl)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carboxamide

• ChemBase编号: 825058
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)Nc2c(cc(C#N)cc2)CC)C[C@]2([C@@H](C1)CCC2)CO
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)Nc1ccc(cc1CC)C#N
• InChI: InChI=1S/C18H23N3O2/c1-2-14-8-13(9-19)5-6-16(14)20-17(23)21-10-15-4-3-7-18(15,11-21)12-22/h5-6,8,15,22H,2-4,7,10-12H2,1H3,(H,20,23)/t15-,18+/m1/s1
• InChIKey: AWPDNAUBTZMWFG-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-N-(4-cyano-2-ethylphenyl)-3a-(hydroxymethyl)-octahydrocyclopenta[c]pyrrole-2-carboxamide
• IUPAC传统名: (3aS,6aS)-N-(4-cyano-2-ethylphenyl)-3a-(hydroxymethyl)-hexahydrocyclopenta[c]pyrrole-2-carboxamide
• 别名: (3aS*,6aS*)-N-(4-cyano-2-ethylphenyl)-3a-(hydroxymethyl)hexahydrocyclopenta[c]pyrrole-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.218893
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3526645
• LogD (pH = 7.4): 2.352664
• Log P: 2.3526647
• 摩尔折射率: 90.2107 cm^3
• 极化性: 33.835484 Å^3
• 极化表面积: 76.36 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: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.48
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 3