1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[(4,6-dimethylquinolin-2-yl)sulfanyl]propan-1-one

• ChemBase编号: 657243
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: N1(C(=O)CCSc2nc3c(c(c2)C)cc(cc3)C)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1ccc2c(c1)c(C)cc(n2)SCCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C20H26N2O3S/c1-13-4-5-16-15(10-13)14(2)11-18(21-16)26-9-6-19(24)22-8-7-20(3,25)17(23)12-22/h4-5,10-11,17,23,25H,6-9,12H2,1-3H3/t17-,20+/m0/s1
• InChIKey: HOUIALGGJWNACJ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[(4,6-dimethylquinolin-2-yl)sulfanyl]propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[(4,6-dimethylquinolin-2-yl)sulfanyl]propan-1-one
• 别名: (3S*,4R*)-1-{3-[(4,6-dimethylquinolin-2-yl)thio]propanoyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5325751
• LogD (pH = 7.4): 2.5402875
• Log P: 2.5403872
• 摩尔折射率: 105.0425 cm^3
• 极化性: 41.81729 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4