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

• ChemBase编号: 752367
• 分子式: C20H28FNO3
• 平均质量: 349.4396232
• 单一同位素质量: 349.20532198
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)CCCc1ccc(F)cc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)CCCc1ccc(cc1)F)O
• InChI: InChI=1S/C20H28FNO3/c1-19(25-2)14-17(23)20(19)10-12-22(13-11-20)18(24)5-3-4-15-6-8-16(21)9-7-15/h6-9,17,23H,3-5,10-14H2,1-2H3/t17-,19+/m1/s1
• InChIKey: UGADFZIBNYHZJJ-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one
• IUPAC传统名: 4-(4-fluorophenyl)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]butan-1-one
• 别名: (1R*,3S*)-7-[4-(4-fluorophenyl)butanoyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0908048
• LogD (pH = 7.4): 2.090805
• Log P: 2.090805
• 摩尔折射率: 94.7409 cm^3
• 极化性: 36.846397 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.07
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5