cyclopentyl 4-({[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]carbamoyl}amino)benzoate

• ChemBase编号: 647439
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(N[C@@H]1[C@H](CN(C1)C)OCC)Nc1ccc(C(=O)OC2CCCC2)cc1
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1NC(=O)Nc1ccc(cc1)C(=O)OC1CCCC1)C
• InChI: InChI=1S/C20H29N3O4/c1-3-26-18-13-23(2)12-17(18)22-20(25)21-15-10-8-14(9-11-15)19(24)27-16-6-4-5-7-16/h8-11,16-18H,3-7,12-13H2,1-2H3,(H2,21,22,25)/t17-,18-/m0/s1
• InChIKey: IEHYUZTVGXYIII-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]carbamoyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-({[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]carbamoyl}amino)benzoate
• 别名: cyclopentyl 4-[({[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.750771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5651843
• LogD (pH = 7.4): 2.267281
• Log P: 2.7357516
• 摩尔折射率: 104.1155 cm^3
• 极化性: 39.957138 Å^3
• 极化表面积: 79.9 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: 3.29
• LOG S: -4.75
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7