1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 740306
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)Cc1nc(sc1)C)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)Cc1csc(n1)C)O
• InChI: InChI=1S/C16H24N2O3S/c1-11-17-12(10-22-11)8-14(20)18-6-4-16(5-7-18)13(19)9-15(16,2)21-3/h10,13,19H,4-9H2,1-3H3/t13-,15+/m1/s1
• InChIKey: ORBFNDVGWREJBY-HIFRSBDPSA-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-methyl-1,3-thiazol-4-yl)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-methyl-1,3-thiazol-4-yl)ethanone
• 别名: (1R*,3S*)-3-methoxy-3-methyl-7-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 0.22531629
• LogD (pH = 7.4): 0.22665647
• Log P: 0.2266736
• 摩尔折射率: 84.5996 cm^3
• 极化性: 33.078964 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: 0.64
• LOG S: -2.11
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3