(2S,4S)-4-[2-(3-chlorophenyl)acetamido]-1-cyclopentyl-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 826957
• 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](C1)NC(=O)Cc1cc(Cl)ccc1)C1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H28ClN3O2/c1-2-22-20(26)18-12-16(13-24(18)17-8-3-4-9-17)23-19(25)11-14-6-5-7-15(21)10-14/h5-7,10,16-18H,2-4,8-9,11-13H2,1H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: LMVQFCZCAYKOQL-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[2-(3-chlorophenyl)acetamido]-1-cyclopentyl-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[2-(3-chlorophenyl)acetamido]-1-cyclopentyl-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-{[(3-chlorophenyl)acetyl]amino}-1-cyclopentyl-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.800032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09428495
• LogD (pH = 7.4): 1.8351504
• Log P: 2.4168015
• 摩尔折射率: 103.1856 cm^3
• 极化性: 40.46447 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.64
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6