(2S,4R)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-acetamido-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 777095
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)C)Cc1c(OC2CCCC2)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1OC1CCCC1)NC(=O)C
• InChI: InChI=1S/C21H31N3O3/c1-3-22-21(26)19-12-17(23-15(2)25)14-24(19)13-16-8-4-7-11-20(16)27-18-9-5-6-10-18/h4,7-8,11,17-19H,3,5-6,9-10,12-14H2,1-2H3,(H,22,26)(H,23,25)/t17-,19+/m1/s1
• InChIKey: PBJMWXIYYSDLBO-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-acetamido-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-{[2-(cyclopentyloxy)phenyl]methyl}-4-acetamido-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(acetylamino)-1-[2-(cyclopentyloxy)benzyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.120439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6088674
• LogD (pH = 7.4): 1.5052614
• Log P: 1.5452188
• 摩尔折射率: 104.7347 cm^3
• 极化性: 41.112007 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -3.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7