1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylphenyl)sulfanyl]ethan-1-one

• ChemBase编号: 574368
• 分子式: C19H27NO3S
• 平均质量: 349.48758
• 单一同位素质量: 349.17116473
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CSc1c(C)cccc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CSc1ccccc1C)O
• InChI: InChI=1S/C19H27NO3S/c1-14-6-4-5-7-15(14)24-13-17(22)20-10-8-19(9-11-20)16(21)12-18(19,2)23-3/h4-7,16,21H,8-13H2,1-3H3/t16-,18+/m1/s1
• InChIKey: QPFXQMZUTADICM-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylphenyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-[(2-methylphenyl)sulfanyl]ethanone
• 别名: (1R*,3S*)-3-methoxy-3-methyl-7-{[(2-methylphenyl)thio]acetyl}-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.66467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7295054
• LogD (pH = 7.4): 1.7295054
• Log P: 1.7295054
• 摩尔折射率: 98.0472 cm^3
• 极化性: 38.300144 Å^3
• 极化表面积: 49.77 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: 2.69
• LOG S: -4.05
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4