(2S,4R)-1-(cyclohexylmethyl)-N-ethyl-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 495964
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1cnccc1)CC1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC1CCCCC1)NC(=O)Cc1cccnc1
• InChI: InChI=1S/C21H32N4O2/c1-2-23-21(27)19-12-18(15-25(19)14-16-7-4-3-5-8-16)24-20(26)11-17-9-6-10-22-13-17/h6,9-10,13,16,18-19H,2-5,7-8,11-12,14-15H2,1H3,(H,23,27)(H,24,26)/t18-,19+/m1/s1
• InChIKey: BJZQBMNBSVGKSO-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(cyclohexylmethyl)-N-ethyl-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(cyclohexylmethyl)-N-ethyl-4-[2-(pyridin-3-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(cyclohexylmethyl)-N-ethyl-4-[(pyridin-3-ylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.197843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2546307
• LogD (pH = 7.4): 0.5873151
• Log P: 1.3546658
• 摩尔折射率: 105.5557 cm^3
• 极化性: 41.378147 Å^3
• 极化表面积: 74.33 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: 0.98
• LOG S: -1.45
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7