N-benzyl-N-(cyclopropylmethyl)-2-{2,5-dioxo-3-phenyl-1-[2-(pyridin-2-yl)ethyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 349471
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1CC1)Cc1ccccc1)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CC1)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C30H31N3O3/c34-27(32(22-24-14-15-24)21-23-9-3-1-4-10-23)19-30(25-11-5-2-6-12-25)20-28(35)33(29(30)36)18-16-26-13-7-8-17-31-26/h1-13,17,24H,14-16,18-22H2
• InChIKey: VLYKGVXICYTMCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.604528
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5141492
• LogD (pH = 7.4): 3.5574973
• Log P: 3.5580812
• 摩尔折射率: 137.4181 cm^3
• 极化性: 53.586754 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.79
• LOG S: -5.7
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 10