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

• ChemBase编号: 565859
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cc(O)ccc1)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C21H31N3O3/c1-2-22-21(27)19-13-16(14-24(19)17-8-4-3-5-9-17)23-20(26)12-15-7-6-10-18(25)11-15/h6-7,10-11,16-17,19,25H,2-5,8-9,12-14H2,1H3,(H,22,27)(H,23,26)/t16-,19-/m0/s1
• InChIKey: BDJMWUFPPBXRGC-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456586
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5747777
• LogD (pH = 7.4): 1.1914338
• Log P: 1.7714015
• 摩尔折射率: 104.9627 cm^3
• 极化性: 41.041756 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 1.2
• LOG S: -2.37
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6