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

• ChemBase编号: 761655
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cn1c(=O)cccc1)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)Cn1ccccc1=O
• InChI: InChI=1S/C20H30N4O3/c1-2-21-20(27)17-12-15(13-24(17)16-8-4-3-5-9-16)22-18(25)14-23-11-7-6-10-19(23)26/h6-7,10-11,15-17H,2-5,8-9,12-14H2,1H3,(H,21,27)(H,22,25)/t15-,17-/m0/s1
• InChIKey: ZBZWGASTIMUUCJ-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclohexyl-N-ethyl-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclohexyl-N-ethyl-4-[2-(2-oxopyridin-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclohexyl-N-ethyl-4-{[(2-oxopyridin-1(2H)-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.134809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1272185
• LogD (pH = 7.4): -0.36040455
• Log P: 0.36485264
• 摩尔折射率: 104.6428 cm^3
• 极化性: 40.065155 Å^3
• 极化表面积: 81.75 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: 0.11
• LOG S: -3.33
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6