3-[(4,6-dimethylquinolin-2-yl)sulfanyl]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one

• ChemBase编号: 734078
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: N1(C(=O)CCSc2nc3c(c(c2)C)cc(cc3)C)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)cc(n2)SCCC(=O)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C20H26N2O2S/c1-13-5-6-17-16(9-13)14(2)10-18(21-17)25-8-7-19(23)22-11-15(3)20(4,24)12-22/h5-6,9-10,15,24H,7-8,11-12H2,1-4H3/t15-,20+/m1/s1
• InChIKey: MSCSDZMWSVYQGM-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,6-dimethylquinolin-2-yl)sulfanyl]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-[(4,6-dimethylquinolin-2-yl)sulfanyl]-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-{3-[(4,6-dimethylquinolin-2-yl)thio]propanoyl}-3,4-dimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.369442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6422334
• LogD (pH = 7.4): 3.6499462
• Log P: 3.6500456
• 摩尔折射率: 103.4964 cm^3
• 极化性: 41.21067 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.69
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4