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

• ChemBase编号: 628019
• 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)CSc1ncccc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CSc1ccccn1)O
• InChI: InChI=1S/C17H24N2O3S/c1-16(22-2)11-13(20)17(16)6-9-19(10-7-17)15(21)12-23-14-5-3-4-8-18-14/h3-5,8,13,20H,6-7,9-12H2,1-2H3/t13-,16+/m1/s1
• InChIKey: IPVWLRFFXDNAGQ-CJNGLKHVSA-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-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: (1R*,3S*)-3-methoxy-3-methyl-7-[(pyridin-2-ylthio)acetyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.664666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59002185
• LogD (pH = 7.4): 0.59283316
• Log P: 0.5928691
• 摩尔折射率: 91.1626 cm^3
• 极化性: 35.667458 Å^3
• 极化表面积: 62.66 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: 1
• Log P: 1.24
• LOG S: -2.71
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4