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

• ChemBase编号: 835237
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)Cc1cnccc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)Cc1cccnc1)O
• InChI: InChI=1S/C17H24N2O3/c1-16(22-2)11-14(20)17(16)5-8-19(9-6-17)15(21)10-13-4-3-7-18-12-13/h3-4,7,12,14,20H,5-6,8-11H2,1-2H3/t14-,16+/m1/s1
• InChIKey: WLGWRMNVICKASD-ZBFHGGJFSA-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-3-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-(pyridin-3-yl)ethanone
• 别名: (1R*,3S*)-3-methoxy-3-methyl-7-(pyridin-3-ylacetyl)-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): -0.23974067
• LogD (pH = 7.4): -0.15985355
• Log P: -0.15870667
• 摩尔折射率: 83.1656 cm^3
• 极化性: 32.59922 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: 0.26
• LOG S: -1.65
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3