(2S,4S)-1-cyclohexyl-N-ethyl-4-(4-fluoro-3-methylbenzamido)pyrrolidine-2-carboxamide

• ChemBase编号: 688447
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(c(cc2)F)C)C1)C1CCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCC1)NC(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C21H30FN3O2/c1-3-23-21(27)19-12-16(13-25(19)17-7-5-4-6-8-17)24-20(26)15-9-10-18(22)14(2)11-15/h9-11,16-17,19H,3-8,12-13H2,1-2H3,(H,23,27)(H,24,26)/t16-,19-/m0/s1
• InChIKey: UTWIPMOZNAXLRE-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-cyclohexyl-N-ethyl-4-(4-fluoro-3-methylbenzamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-cyclohexyl-N-ethyl-4-(4-fluoro-3-methylbenzamido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-cyclohexyl-N-ethyl-4-[(4-fluoro-3-methylbenzoyl)amino]-L-prolinamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.305484
• Log P: 2.9332833
• 摩尔折射率: 104.188 cm^3
• 极化性: 39.814648 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.665865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.553872

Provided by Chembridge

• Log P: 3.2
• LOG S: -4.67
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2