(2S,4S)-4-(4-chloro-2-methylbenzamido)-1-cyclopentyl-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 540350
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(cc(cc2)Cl)C)C1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C20H28ClN3O2/c1-3-22-20(26)18-11-15(12-24(18)16-6-4-5-7-16)23-19(25)17-9-8-14(21)10-13(17)2/h8-10,15-16,18H,3-7,11-12H2,1-2H3,(H,22,26)(H,23,25)/t15-,18-/m0/s1
• InChIKey: MQQXZAVPDXXJFL-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-chloro-2-methylbenzamido)-1-cyclopentyl-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(4-chloro-2-methylbenzamido)-1-cyclopentyl-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-[(4-chloro-2-methylbenzoyl)amino]-1-cyclopentyl-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.855436
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7922167
• LogD (pH = 7.4): 2.4903986
• Log P: 2.9500575
• 摩尔折射率: 104.1754 cm^3
• 极化性: 40.181973 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.24
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5