N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(quinolin-5-ylmethyl)propanamide

• ChemBase编号: 340557
• 分子式: C29H29N3O2
• 平均质量: 451.55946
• 单一同位素质量: 451.22597718
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)N(Cc2c3c(nccc3)ccc2)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1cccc2c1cccn2)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C29H29N3O2/c1-32(20-23-10-5-13-26-25(23)12-6-18-30-26)28(34)15-17-29(16-14-27(33)31-29)19-22-9-4-8-21-7-2-3-11-24(21)22/h2-13,18H,14-17,19-20H2,1H3,(H,31,33)
• InChIKey: HOOZRWGTYSSBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(quinolin-5-ylmethyl)propanamide
• IUPAC传统名: N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(quinolin-5-ylmethyl)propanamide
• 别名: N-methyl-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]-N-(5-quinolinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.442338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9146466
• LogD (pH = 7.4): 3.9324992
• Log P: 3.932732
• 摩尔折射率: 133.324 cm^3
• 极化性: 54.236073 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.07
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7