methyl 4-[({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-3-ylmethyl)carbamoyl)amino]benzoate

• ChemBase编号: 472684
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: C(=O)(N(Cc1cnccc1)C[C@H]1NC(=O)CC1)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)N(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C20H22N4O4/c1-28-19(26)15-4-6-16(7-5-15)23-20(27)24(12-14-3-2-10-21-11-14)13-17-8-9-18(25)22-17/h2-7,10-11,17H,8-9,12-13H2,1H3,(H,22,25)(H,23,27)/t17-/m0/s1
• InChIKey: JBTVNEMWNHOHSO-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-3-ylmethyl)carbamoyl)amino]benzoate
• IUPAC传统名: methyl 4-[({[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-3-ylmethyl)carbamoyl)amino]benzoate
• 别名: methyl 4-({[{[(2S)-5-oxopyrrolidin-2-yl]methyl}(pyridin-3-ylmethyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.585383
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0714446
• LogD (pH = 7.4): 1.1426617
• Log P: 1.1436733
• 摩尔折射率: 103.8312 cm^3
• 极化性: 39.181072 Å^3
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -1.38
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 7