N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(naphthalen-1-ylmethyl)acetamide

• ChemBase编号: 369182
• 分子式: C31H29N3O3
• 平均质量: 491.58026
• 单一同位素质量: 491.2208918
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1c2c(ccc1)cccc2)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: CN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C31H29N3O3/c1-22-9-3-6-15-27(22)31(18-29(36)34(30(31)37)20-23-10-8-16-32-19-23)17-28(35)33(2)21-25-13-7-12-24-11-4-5-14-26(24)25/h3-16,19H,17-18,20-21H2,1-2H3
• InChIKey: DFXGYZNFLYUBKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(naphthalen-1-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(naphthalen-1-ylmethyl)acetamide
• 别名: N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-(1-naphthylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.890139
• LogD (pH = 7.4): 3.9609156
• Log P: 3.9619174
• 摩尔折射率: 142.7903 cm^3
• 极化性: 56.236286 Å^3
• 极化表面积: 70.58 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: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.82
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 7