3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-(quinolin-6-ylmethyl)propanamide

• ChemBase编号: 399073
• 分子式: C30H29N3O2
• 平均质量: 463.57016
• 单一同位素质量: 463.22597718
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)NCc2cc3c(nccc3)cc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C30H29N3O2/c34-28(32-21-23-10-13-27-26(19-23)7-4-18-31-27)14-16-30(17-15-29(35)33-30)20-22-8-11-25(12-9-22)24-5-2-1-3-6-24/h1-13,18-19H,14-17,20-21H2,(H,32,34)(H,33,35)
• InChIKey: QTYCQNHCOPANKV-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-(quinolin-6-ylmethyl)propanamide
• IUPAC传统名: 3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-(quinolin-6-ylmethyl)propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-(6-quinolinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.4886675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.330462
• LogD (pH = 7.4): 4.366326
• Log P: 4.3668046
• 摩尔折射率: 137.1133 cm^3
• 极化性: 55.84926 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.38
• LOG S: -5.17
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8