(2S,4S)-1-(cyclopentylmethyl)-N-ethyl-4-[2-(3-methylphenyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 434005
• 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](C1)NC(=O)Cc1cc(ccc1)C)CC1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC1CCCC1)NC(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C22H33N3O2/c1-3-23-22(27)20-13-19(15-25(20)14-17-8-4-5-9-17)24-21(26)12-18-10-6-7-16(2)11-18/h6-7,10-11,17,19-20H,3-5,8-9,12-15H2,1-2H3,(H,23,27)(H,24,26)/t19-,20-/m0/s1
• InChIKey: RFVRVUKRLFPDRM-PMACEKPBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.434968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.12630953
• LogD (pH = 7.4): 1.8952081
• Log P: 2.641191
• 摩尔折射率: 108.1528 cm^3
• 极化性: 42.2007 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: 2.36
• LOG S: -3.92
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7