(1R,3S)-7-(3-fluoro-4-methoxybenzoyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 843427
• 分子式: C18H24FNO4
• 平均质量: 337.3858632
• 单一同位素质量: 337.16893647
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)c1cc(c(cc1)OC)F)CC2
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC2(CC1)[C@H](O)C[C@]2(C)OC
• InChI: InChI=1S/C18H24FNO4/c1-17(24-3)11-15(21)18(17)6-8-20(9-7-18)16(22)12-4-5-14(23-2)13(19)10-12/h4-5,10,15,21H,6-9,11H2,1-3H3/t15-,17+/m1/s1
• InChIKey: IKRYXWZJGKUZGH-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-(3-fluoro-4-methoxybenzoyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-(3-fluoro-4-methoxybenzoyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-(3-fluoro-4-methoxybenzoyl)-3-methoxy-3-methyl-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): 1.0638309
• LogD (pH = 7.4): 1.063831
• Log P: 1.0638311
• 摩尔折射率: 87.9507 cm^3
• 极化性: 33.681908 Å^3
• 极化表面积: 59.0 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: 1.48
• LOG S: -2.92
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3