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

• ChemBase编号: 786609
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1ccncc1)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)Cc1ccncc1
• InChI: InChI=1S/C20H30N4O2/c1-2-22-20(26)18-13-16(14-24(18)17-6-4-3-5-7-17)23-19(25)12-15-8-10-21-11-9-15/h8-11,16-18H,2-7,12-14H2,1H3,(H,22,26)(H,23,25)/t16-,18-/m0/s1
• InChIKey: PEPMLIFUOCCMFI-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.157651
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5863086
• LogD (pH = 7.4): 0.28812826
• Log P: 1.0396531
• 摩尔折射率: 100.8249 cm^3
• 极化性: 39.537384 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 0.44
• LOG S: -0.89
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6