2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide

• ChemBase编号: 523010
• 分子式: C25H34ClN3O4
• 平均质量: 476.00816
• 单一同位素质量: 475.22378426
• SMILES: C1(C(=O)N(C(=O)C1)C1CCCC1)(CC(=O)N(CCCN1CCOCC1)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(N(CCCN1CCOCC1)C)CC1(CC(=O)N(C1=O)C1CCCC1)c1ccccc1Cl
• InChI: InChI=1S/C25H34ClN3O4/c1-27(11-6-12-28-13-15-33-16-14-28)22(30)17-25(20-9-4-5-10-21(20)26)18-23(31)29(24(25)32)19-7-2-3-8-19/h4-5,9-10,19H,2-3,6-8,11-18H2,1H3
• InChIKey: RGGAFSMDTXSMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• IUPAC传统名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[3-(morpholin-4-yl)propyl]acetamide
• 别名: 2-[3-(2-chlorophenyl)-1-cyclopentyl-2,5-dioxo-3-pyrrolidinyl]-N-methyl-N-[3-(4-morpholinyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.530203
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5422238
• LogD (pH = 7.4): 1.9025402
• Log P: 2.0465958
• 摩尔折射率: 127.4076 cm^3
• 极化性: 49.739746 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 3.4
• LOG S: -3.37
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8