3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[2-(pyridin-3-yl)ethyl]propanamide

• ChemBase编号: 670907
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NCCc2cnccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1)NCCc1cccnc1
• InChI: InChI=1S/C27H29N3O2/c31-25(29-18-14-22-5-4-17-28-20-22)12-15-27(16-13-26(32)30-27)19-21-8-10-24(11-9-21)23-6-2-1-3-7-23/h1-11,17,20H,12-16,18-19H2,(H,29,31)(H,30,32)
• InChIKey: JBYMFMISPHHGJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[2-(pyridin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-[2-(pyridin-3-yl)ethyl]propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(3-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.314116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1892471
• LogD (pH = 7.4): 3.2788332
• Log P: 3.2801387
• 摩尔折射率: 125.7901 cm^3
• 极化性: 50.11061 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.28
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 9