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

• ChemBase编号: 446630
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1cc(OC)ccc1)C)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: COc1cccc(c1)CN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C)C
• InChI: InChI=1S/C28H29N3O4/c1-20-8-4-5-12-24(20)28(15-25(32)30(2)18-21-9-6-11-23(14-21)35-3)16-26(33)31(27(28)34)19-22-10-7-13-29-17-22/h4-14,17H,15-16,18-19H2,1-3H3
• InChIKey: WNYPSZVZZHIBCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.742991
• LogD (pH = 7.4): 2.8137674
• Log P: 2.8147695
• 摩尔折射率: 132.8033 cm^3
• 极化性: 51.226566 Å^3
• 极化表面积: 79.81 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.27
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7