(2S,4S)-1-benzoyl-4-cyclopentaneamido-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 599413
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2ccccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)C2CCCC2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccccc1)NC(=O)C1CCCC1
• InChI: InChI=1S/C20H27N3O3/c1-2-21-19(25)17-12-16(22-18(24)14-8-6-7-9-14)13-23(17)20(26)15-10-4-3-5-11-15/h3-5,10-11,14,16-17H,2,6-9,12-13H2,1H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
• InChIKey: CBGDBQAGLHMSNN-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-benzoyl-4-cyclopentaneamido-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-benzoyl-4-cyclopentaneamido-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-benzoyl-4-[(cyclopentylcarbonyl)amino]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.10671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3737172
• LogD (pH = 7.4): 1.3737174
• Log P: 1.3737174
• 摩尔折射率: 98.7886 cm^3
• 极化性: 38.07513 Å^3
• 极化表面积: 78.51 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: -0.1
• LOG S: -3.03
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5