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

• ChemBase编号: 449176
• 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(CC(c1ccccc1)O)C)c1ccccc1)CCc1ncccc1
• Canonical SMILES: O=C(N(CC(c1ccccc1)O)C)CC1(CC(=O)N(C1=O)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C28H29N3O4/c1-30(20-24(32)21-10-4-2-5-11-21)25(33)18-28(22-12-6-3-7-13-22)19-26(34)31(27(28)35)17-15-23-14-8-9-16-29-23/h2-14,16,24,32H,15,17-20H2,1H3
• InChIKey: HHGMZFZIYLVUOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0931635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1032372
• LogD (pH = 7.4): 2.146585
• Log P: 2.1471689
• 摩尔折射率: 131.4386 cm^3
• 极化性: 51.248093 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: 2.46
• LOG S: -5.87
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 9