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

• ChemBase编号: 372066
• 分子式: C21H34N4OS
• 平均质量: 390.58586
• 单一同位素质量: 390.24533273
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](Sc2nc(cc(n2)C)C)C1)CC1CCCCC1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1CC1CCCCC1)Sc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C21H34N4OS/c1-14(2)22-20(26)19-11-18(27-21-23-15(3)10-16(4)24-21)13-25(19)12-17-8-6-5-7-9-17/h10,14,17-19H,5-9,11-13H2,1-4H3,(H,22,26)/t18-,19-/m0/s1
• InChIKey: DWFHBYDGAWXWGB-OALUTQOASA-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-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(cyclohexylmethyl)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-1-(cyclohexylmethyl)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.268315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61787
• LogD (pH = 7.4): 2.3917196
• Log P: 3.295155
• 摩尔折射率: 112.8325 cm^3
• 极化性: 44.04467 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 4.22
• LOG S: -5.39
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5