(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 494964
• 分子式: C21H27ClN4OS
• 平均质量: 418.98328
• 单一同位素质量: 418.15941018
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](Sc2nc(cc(n2)C)C)C1)Cc1cc(Cl)ccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)Sc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C21H27ClN4OS/c1-13(2)23-20(27)19-10-18(28-21-24-14(3)8-15(4)25-21)12-26(19)11-16-6-5-7-17(22)9-16/h5-9,13,18-19H,10-12H2,1-4H3,(H,23,27)/t18-,19-/m0/s1
• InChIKey: RLQKAAZKFDNABD-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-1-(3-chlorobenzyl)-4-[(4,6-dimethyl-2-pyrimidinyl)thio]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.474226
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4073293
• LogD (pH = 7.4): 3.4497933
• Log P: 3.5093894
• 摩尔折射率: 116.5049 cm^3
• 极化性: 45.179306 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: 4.03
• LOG S: -4.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5