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

• ChemBase编号: 427139
• 分子式: C27H27N3O4
• 平均质量: 457.52098
• 单一同位素质量: 457.20015636
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(Cc1ccccc1)CCO)c1ccccc1)Cc1ccncc1
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H27N3O4/c31-16-15-29(19-21-7-3-1-4-8-21)24(32)17-27(23-9-5-2-6-10-23)18-25(33)30(26(27)34)20-22-11-13-28-14-12-22/h1-14,31H,15-20H2
• InChIKey: AYULPCRSYVUNAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide
• IUPAC传统名: N-benzyl-2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(2-hydroxyethyl)acetamide
• 别名: N-benzyl-2-[2,5-dioxo-3-phenyl-1-(4-pyridinylmethyl)-3-pyrrolidinyl]-N-(2-hydroxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.573131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6594671
• LogD (pH = 7.4): 1.7673004
• Log P: 1.7689173
• 摩尔折射率: 127.5912 cm^3
• 极化性: 49.406975 Å^3
• 极化表面积: 90.81 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.97
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 9