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

• ChemBase编号: 685309
• 分子式: C18H24FNO3
• 平均质量: 321.3864632
• 单一同位素质量: 321.17402185
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)c1cc(c(cc1)F)C)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1ccc(c(c1)C)F)O
• InChI: InChI=1S/C18H24FNO3/c1-12-10-13(4-5-14(12)19)16(22)20-8-6-18(7-9-20)15(21)11-17(18,2)23-3/h4-5,10,15,21H,6-9,11H2,1-3H3/t15-,17+/m1/s1
• InChIKey: RHJBNRWZXKHQLQ-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-(4-fluoro-3-methylbenzoyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-7-(4-fluoro-3-methylbenzoyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-7-(4-fluoro-3-methylbenzoyl)-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): 1.7349235
• LogD (pH = 7.4): 1.7349237
• Log P: 1.7349237
• 摩尔折射率: 86.5287 cm^3
• 极化性: 32.89397 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.77
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2