N-(2-hydroxyethyl)-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 366476
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(C(C)C)CCO)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: OCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C)C(C)C
• InChI: InChI=1S/C24H29N3O4/c1-17(2)26(11-12-28)21(29)13-24(20-9-5-4-7-18(20)3)14-22(30)27(23(24)31)16-19-8-6-10-25-15-19/h4-10,15,17,28H,11-14,16H2,1-3H3
• InChIKey: XTBKGAPPKVBBKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2594701
• LogD (pH = 7.4): 1.3302466
• Log P: 1.3312485
• 摩尔折射率: 117.1872 cm^3
• 极化性: 45.271904 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: 2.0
• LOG S: -2.91
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 7