N-(dicyclopropylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methylacetamide

• ChemBase编号: 379550
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(C1CC1)C1CC1)C)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C(N(C(C1CC1)C1CC1)C)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C27H31N3O3/c1-29(25(19-10-11-19)20-12-13-20)23(31)17-27(21-7-3-2-4-8-21)18-24(32)30(26(27)33)16-14-22-9-5-6-15-28-22/h2-9,15,19-20,25H,10-14,16-18H2,1H3
• InChIKey: HRMXYEZNUULPDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methylacetamide
• IUPAC传统名: N-(dicyclopropylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}-N-methylacetamide
• 别名: N-(dicyclopropylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(2-pyridinyl)ethyl]-3-pyrrolidinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.604534
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.63002
• LogD (pH = 7.4): 2.6733685
• Log P: 2.6739523
• 摩尔折射率: 124.4177 cm^3
• 极化性: 48.78925 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -5.71
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 9