ethyl 4-{[(3S,4R)-3-acetamido-4-propylpyrrolidine-1-carbonyl]amino}benzoate

• ChemBase编号: 659254
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)Nc2ccc(C(=O)OCC)cc2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Nc1ccc(cc1)C(=O)OCC
• InChI: InChI=1S/C19H27N3O4/c1-4-6-15-11-22(12-17(15)20-13(3)23)19(25)21-16-9-7-14(8-10-16)18(24)26-5-2/h7-10,15,17H,4-6,11-12H2,1-3H3,(H,20,23)(H,21,25)/t15-,17-/m1/s1
• InChIKey: MCHMKCNMMVDWFM-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(3S,4R)-3-acetamido-4-propylpyrrolidine-1-carbonyl]amino}benzoate
• IUPAC传统名: ethyl 4-[(3S,4R)-3-acetamido-4-propylpyrrolidine-1-carbonylamino]benzoate
• 别名: ethyl 4-({[(3S*,4R*)-3-(acetylamino)-4-propyl-1-pyrrolidinyl]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.637682
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0235732
• LogD (pH = 7.4): 2.0235708
• Log P: 2.0235732
• 摩尔折射率: 99.7436 cm^3
• 极化性: 37.846416 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.19
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7