N-benzyl-N-(cyclopropylmethyl)-2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 484785
• 分子式: C29H29N3O3
• 平均质量: 467.55886
• 单一同位素质量: 467.2208918
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1CC1)Cc1ccccc1)c1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CC1)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C29H29N3O3/c33-26(31(20-23-11-12-23)19-22-7-3-1-4-8-22)17-29(25-9-5-2-6-10-25)18-27(34)32(28(29)35)21-24-13-15-30-16-14-24/h1-10,13-16,23H,11-12,17-21H2
• InChIKey: SZRRWVJMYDCVNC-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-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-benzyl-N-(cyclopropylmethyl)-2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]acetamide
• 别名: N-benzyl-N-(cyclopropylmethyl)-2-[2,5-dioxo-3-phenyl-1-(4-pyridinylmethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.566648
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1301463
• LogD (pH = 7.4): 3.2379797
• Log P: 3.2395966
• 摩尔折射率: 133.2409 cm^3
• 极化性: 51.741302 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: 3.61
• LOG S: -4.5
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 9