2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-(dicyclopropylmethyl)-N-methylacetamide

• ChemBase编号: 398632
• 分子式: C24H32ClN3O3
• 平均质量: 445.98218
• 单一同位素质量: 445.21321958
• SMILES: C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N(C(C1CC1)C1CC1)C)c1c(Cl)cccc1
• Canonical SMILES: CN(CCN1C(=O)CC(C1=O)(CC(=O)N(C(C1CC1)C1CC1)C)c1ccccc1Cl)C
• InChI: InChI=1S/C24H32ClN3O3/c1-26(2)12-13-28-21(30)15-24(23(28)31,18-6-4-5-7-19(18)25)14-20(29)27(3)22(16-8-9-16)17-10-11-17/h4-7,16-17,22H,8-15H2,1-3H3
• InChIKey: MRXAIAAYULANSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-(dicyclopropylmethyl)-N-methylacetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-(dicyclopropylmethyl)-N-methylacetamide
• 别名: 2-{3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxo-3-pyrrolidinyl}-N-(dicyclopropylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.548922
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42401865
• LogD (pH = 7.4): 1.3228382
• Log P: 2.4713564
• 摩尔折射率: 120.6087 cm^3
• 极化性: 47.189243 Å^3
• 极化表面积: 60.93 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.41
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 8