2-[2,5-dioxo-3-phenyl-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-N-(2-hydroxy-2-phenylethyl)-N-methylacetamide

• ChemBase编号: 397135
• 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(CC(c1ccccc1)O)C)c1ccccc1)Cc1ccncc1
• Canonical SMILES: OC(c1ccccc1)CN(C(=O)CC1(CC(=O)N(C1=O)Cc1ccncc1)c1ccccc1)C
• InChI: InChI=1S/C27H27N3O4/c1-29(19-23(31)21-8-4-2-5-9-21)24(32)16-27(22-10-6-3-7-11-22)17-25(33)30(26(27)34)18-20-12-14-28-15-13-20/h2-15,23,31H,16-19H2,1H3
• InChIKey: BNHUVLOKHKHHQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.093163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7192341
• LogD (pH = 7.4): 1.8270673
• Log P: 1.8286843
• 摩尔折射率: 127.2614 cm^3
• 极化性: 49.40467 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.95
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 8