(2S,4S)-1-cyclohexyl-N-ethyl-4-[3-(pyridin-4-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 330509
• 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)CCc1ccncc1)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)CCc1ccncc1
• InChI: InChI=1S/C21H32N4O2/c1-2-23-21(27)19-14-17(15-25(19)18-6-4-3-5-7-18)24-20(26)9-8-16-10-12-22-13-11-16/h10-13,17-19H,2-9,14-15H2,1H3,(H,23,27)(H,24,26)/t17-,19-/m0/s1
• InChIKey: TYWKJETVBKQARX-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.277286
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1515054
• LogD (pH = 7.4): 0.7325709
• Log P: 1.4842217
• 摩尔折射率: 105.4259 cm^3
• 极化性: 41.37912 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