methyl 3-chloro-4-({[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]carbamoyl}amino)benzoate

• ChemBase编号: 472505
• 分子式: C17H22ClN3O4
• 平均质量: 367.82728
• 单一同位素质量: 367.12988388
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCC2)COC1)Nc1c(cc(C(=O)OC)cc1)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C17H22ClN3O4/c1-24-16(22)11-4-5-13(12(18)8-11)19-17(23)20-14-9-25-10-15(14)21-6-2-3-7-21/h4-5,8,14-15H,2-3,6-7,9-10H2,1H3,(H2,19,20,23)/t14-,15-/m0/s1
• InChIKey: PHYPRODEWDPEHM-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-chloro-4-({[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 3-chloro-4-({[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]carbamoyl}amino)benzoate
• 别名: methyl 3-chloro-4-[({[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 11.76983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3748812
• LogD (pH = 7.4): 1.3814845
• Log P: 2.034084
• 摩尔折射率: 95.2995 cm^3
• 极化性: 36.382454 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.73
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5