methyl 4-{[(2-{1-[(5-chlorothiophen-2-yl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 442179
• 分子式: C20H23ClN2O3S
• 平均质量: 406.92622
• 单一同位素质量: 406.11179129
• SMILES: N1(C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)Cc1sc(cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1Cc1ccc(s1)Cl
• InChI: InChI=1S/C20H23ClN2O3S/c1-26-20(25)15-4-2-14(3-5-15)12-22-11-10-16-6-9-19(24)23(16)13-17-7-8-18(21)27-17/h2-5,7-8,16,22H,6,9-13H2,1H3
• InChIKey: CITJYVVQWCDRPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{1-[(5-chlorothiophen-2-yl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{1-[(5-chlorothiophen-2-yl)methyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-{[(2-{1-[(5-chloro-2-thienyl)methyl]-5-oxo-2-pyrrolidinyl}ethyl)amino]methyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37720612
• LogD (pH = 7.4): 1.5454768
• Log P: 3.5347354
• 摩尔折射率: 106.5197 cm^3
• 极化性: 41.6821 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.44
• LOG S: -3.99
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8