propan-2-yl 2-chloro-5-{[3-(dimethylamino)pyrrolidine-1-carbonyl]amino}benzoate

• ChemBase编号: 557920
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: C(=O)(N1CC(CC1)N(C)C)Nc1cc(C(=O)OC(C)C)c(cc1)Cl
• Canonical SMILES: CC(OC(=O)c1cc(ccc1Cl)NC(=O)N1CCC(C1)N(C)C)C
• InChI: InChI=1S/C17H24ClN3O3/c1-11(2)24-16(22)14-9-12(5-6-15(14)18)19-17(23)21-8-7-13(10-21)20(3)4/h5-6,9,11,13H,7-8,10H2,1-4H3,(H,19,23)
• InChIKey: PRDCBOGLUPGUSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-chloro-5-{[3-(dimethylamino)pyrrolidine-1-carbonyl]amino}benzoate
• IUPAC传统名: isopropyl 2-chloro-5-[3-(dimethylamino)pyrrolidine-1-carbonylamino]benzoate
• 别名: isopropyl 2-chloro-5-({[3-(dimethylamino)pyrrolidin-1-yl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 13.037839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42274308
• LogD (pH = 7.4): 1.2481272
• Log P: 2.6725137
• 摩尔折射率: 95.9743 cm^3
• 极化性: 36.372395 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.79
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5