2-chloro-N-ethyl-4-({[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]carbamoyl}amino)benzamide

• ChemBase编号: 820379
• 分子式: C17H25ClN4O3
• 平均质量: 368.8584
• 单一同位素质量: 368.16151836
• SMILES: N1(C[C@H](NC(=O)Nc2cc(c(C(=O)NCC)cc2)Cl)[C@H](C1)O)C(C)C
• Canonical SMILES: CCNC(=O)c1ccc(cc1Cl)NC(=O)N[C@H]1CN(C[C@@H]1O)C(C)C
• InChI: InChI=1S/C17H25ClN4O3/c1-4-19-16(24)12-6-5-11(7-13(12)18)20-17(25)21-14-8-22(10(2)3)9-15(14)23/h5-7,10,14-15,23H,4,8-9H2,1-3H3,(H,19,24)(H2,20,21,25)/t14-,15-/m0/s1
• InChIKey: ZRUCLXFACHPGHA-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-ethyl-4-({[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]carbamoyl}amino)benzamide
• IUPAC传统名: 2-chloro-N-ethyl-4-({[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]carbamoyl}amino)benzamide
• 别名: 2-chloro-N-ethyl-4-[({[(3S*,4S*)-4-hydroxy-1-isopropylpyrrolidin-3-yl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 12.653965
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.4020863
• LogD (pH = 7.4): 0.37117788
• Log P: 1.1861904
• 摩尔折射率: 98.8731 cm^3
• 极化性: 37.27246 Å^3
• 极化表面积: 93.7 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: 4
• Log P: 1.46
• LOG S: -3.14
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 5