1-{2-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonane-7-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 741303
• 分子式: C19H25NO4
• 平均质量: 331.4061
• 单一同位素质量: 331.17835829
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)c1c(C(=O)C)cccc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1ccccc1C(=O)C)O
• InChI: InChI=1S/C19H25NO4/c1-13(21)14-6-4-5-7-15(14)17(23)20-10-8-19(9-11-20)16(22)12-18(19,2)24-3/h4-7,16,22H,8-12H2,1-3H3/t16-,18+/m1/s1
• InChIKey: OYAAYKCCTFGEGQ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonane-7-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{2-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonane-7-carbonyl]phenyl}ethanone
• 别名: 1-(2-{[(1S*,3R*)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]non-7-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.602861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6364478
• LogD (pH = 7.4): 0.63644785
• Log P: 0.6364479
• 摩尔折射率: 91.6739 cm^3
• 极化性: 35.182255 Å^3
• 极化表面积: 66.84 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: -0.35
• LOG S: -1.32
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 3