(2S,4S)-1-(cyclohexylmethyl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 325051
• 分子式: C26H35FN4OS
• 平均质量: 470.6457032
• 单一同位素质量: 470.25156098
• SMILES: N1([C@H](C(=O)NCCc2cc(F)ccc2)C[C@H](Sc2nc(cc(n2)C)C)C1)CC1CCCCC1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1CC1CCCCC1)Sc1nc(C)cc(n1)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C26H35FN4OS/c1-18-13-19(2)30-26(29-18)33-23-15-24(31(17-23)16-21-7-4-3-5-8-21)25(32)28-12-11-20-9-6-10-22(27)14-20/h6,9-10,13-14,21,23-24H,3-5,7-8,11-12,15-17H2,1-2H3,(H,28,32)/t23-,24-/m0/s1
• InChIKey: CZVQSZYRXMYSKI-ZEQRLZLVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(cyclohexylmethyl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(cyclohexylmethyl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4S)-1-(cyclohexylmethyl)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-[2-(3-fluorophenyl)ethyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.756669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0935001
• LogD (pH = 7.4): 3.866883
• Log P: 4.6776085
• 摩尔折射率: 133.2491 cm^3
• 极化性: 51.4482 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.62
• LOG S: -7.03
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8