(2S,4S)-4-cyclopentaneamido-N-ethyl-1-[(2-ethylphenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 662911
• 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)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1CC)NC(=O)C1CCCC1
• InChI: InChI=1S/C22H33N3O2/c1-3-16-9-5-8-12-18(16)14-25-15-19(13-20(25)22(27)23-4-2)24-21(26)17-10-6-7-11-17/h5,8-9,12,17,19-20H,3-4,6-7,10-11,13-15H2,1-2H3,(H,23,27)(H,24,26)/t19-,20-/m0/s1
• InChIKey: RISJVZDVJOKQPP-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.514868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2968758
• LogD (pH = 7.4): 2.772027
• Log P: 2.975112
• 摩尔折射率: 108.1017 cm^3
• 极化性: 42.199173 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.92
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7