2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide

• ChemBase编号: 322445
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N(CC1OCCC1)CCC)c1c(C)cccc1)Cc1cnccc1
• Canonical SMILES: CCCN(C(=O)CC1(CC(=O)N(C1=O)Cc1cccnc1)c1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C27H33N3O4/c1-3-13-29(19-22-10-7-14-34-22)24(31)15-27(23-11-5-4-8-20(23)2)16-25(32)30(26(27)33)18-21-9-6-12-28-17-21/h4-6,8-9,11-12,17,22H,3,7,10,13-16,18-19H2,1-2H3
• InChIKey: NJUGPABRCPCLTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
• IUPAC传统名: 2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)-N-propylacetamide
• 别名: 2-[3-(2-methylphenyl)-2,5-dioxo-1-(3-pyridinylmethyl)-3-pyrrolidinyl]-N-propyl-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.557655
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4741085
• LogD (pH = 7.4): 2.544885
• Log P: 2.545887
• 摩尔折射率: 129.2548 cm^3
• 极化性: 50.136005 Å^3
• 极化表面积: 79.81 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: 0
• Log P: 3.38
• LOG S: -3.61
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 7