3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide

• ChemBase编号: 400447
• 分子式: C24H34ClN3O3
• 平均质量: 447.99806
• 单一同位素质量: 447.22886964
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCC2(N3CCOCC3)CCCC2)CCC1=O
• Canonical SMILES: O=C(NCC1(CCCC1)N1CCOCC1)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H34ClN3O3/c25-20-5-3-19(4-6-20)17-23(12-8-22(30)27-23)11-7-21(29)26-18-24(9-1-2-10-24)28-13-15-31-16-14-28/h3-6H,1-2,7-18H2,(H,26,29)(H,27,30)
• InChIKey: GTQUSDTXUSGGGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide
• IUPAC传统名: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}propanamide
• 别名: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-{[1-(4-morpholinyl)cyclopentyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.74189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7809429
• LogD (pH = 7.4): 2.2923582
• Log P: 2.5201108
• 摩尔折射率: 121.6444 cm^3
• 极化性: 47.80207 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -2.36
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8