(1R,3S)-3-methoxy-3-methyl-7-[2-(methylsulfanyl)pyridine-3-carbonyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 739037
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)c1c(nccc1)SC)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1cccnc1SC)O
• InChI: InChI=1S/C17H24N2O3S/c1-16(22-2)11-13(20)17(16)6-9-19(10-7-17)15(21)12-5-4-8-18-14(12)23-3/h4-5,8,13,20H,6-7,9-11H2,1-3H3/t13-,16+/m1/s1
• InChIKey: ALMQSLKUNPFMFA-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-3-methyl-7-[2-(methylsulfanyl)pyridine-3-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-3-methyl-7-[2-(methylsulfanyl)pyridine-3-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-3-methyl-7-{[2-(methylthio)pyridin-3-yl]carbonyl}-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0835266
• LogD (pH = 7.4): 1.0837991
• Log P: 1.0838026
• 摩尔折射率: 92.1866 cm^3
• 极化性: 35.458126 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.31
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3