methyl 4-({[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)carbamoyl}amino)-3-methylbenzoate

• ChemBase编号: 431789
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1c(cc(C(=O)OC)cc1)C)C)C1CCCC1
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)N(CC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C21H29N3O4/c1-14-10-16(20(26)28-3)8-9-18(14)22-21(27)23(2)12-15-11-19(25)24(13-15)17-6-4-5-7-17/h8-10,15,17H,4-7,11-13H2,1-3H3,(H,22,27)
• InChIKey: ZDCCMRNBBNTMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)carbamoyl}amino)-3-methylbenzoate
• IUPAC传统名: methyl 4-({[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)carbamoyl}amino)-3-methylbenzoate
• 别名: methyl 4-({[[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl](methyl)amino]carbonyl}amino)-3-methylbenzoate

理论计算性质

JChem

• Acid pKa: 12.777289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3288574
• LogD (pH = 7.4): 2.328856
• Log P: 2.3288577
• 摩尔折射率: 108.0656 cm^3
• 极化性: 40.722893 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.82
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6