(2S,4R)-4-cyclopentaneamido-1-[(2,4-dimethylphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 571113
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)C2CCCC2)C1)Cc1c(cc(cc1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1C)C)NC(=O)C1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-4-23-22(27)20-12-19(24-21(26)17-7-5-6-8-17)14-25(20)13-18-10-9-15(2)11-16(18)3/h9-11,17,19-20H,4-8,12-14H2,1-3H3,(H,23,27)(H,24,26)/t19-,20+/m1/s1
• InChIKey: IJEPMYAMSMYPDH-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.53947
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4150976
• LogD (pH = 7.4): 2.859302
• Log P: 3.0439646
• 摩尔折射率: 108.5419 cm^3
• 极化性: 42.122204 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: 2.28
• LOG S: -3.86
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6