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

• ChemBase编号: 453461
• 分子式: C30H30N4O2
• 平均质量: 478.5848
• 单一同位素质量: 478.23687622
• SMILES: N1C(Cc2ccc(c3ccccc3)cc2)(CCC(=O)N(Cc2cc3nccnc3cc2)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1ccc2c(c1)nccn2)C)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C30H30N4O2/c1-34(21-23-9-12-26-27(19-23)32-18-17-31-26)29(36)14-16-30(15-13-28(35)33-30)20-22-7-10-25(11-8-22)24-5-3-2-4-6-24/h2-12,17-19H,13-16,20-21H2,1H3,(H,33,35)
• InChIKey: QNBNBKSZUMEISG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-(quinoxalin-6-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}-N-(quinoxalin-6-ylmethyl)propanamide
• 别名: 3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-(6-quinoxalinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.474429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7585936
• LogD (pH = 7.4): 3.7586577
• Log P: 3.7586586
• 摩尔折射率: 139.4811 cm^3
• 极化性: 56.770752 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.0
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8