(1R,3S)-7-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase编号: 672806
• 分子式: C23H26FNO3
• 平均质量: 383.4558432
• 单一同位素质量: 383.18967192
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)c1c(Cc3cc(c(cc3)C)F)cccc1)CC2
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)C(=O)c1ccccc1Cc1ccc(c(c1)F)C)O
• InChI: InChI=1S/C23H26FNO3/c1-15-6-7-16(13-19(15)24)12-17-4-2-3-5-18(17)22(28)25-10-8-23(9-11-25)20(26)14-21(23)27/h2-7,13,20-21,26-27H,8-12,14H2,1H3/t20-,21+
• InChIKey: SBEYKDXVEZBQMR-OYRHEFFESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-7-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC传统名: (1R,3S)-7-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}-7-azaspiro[3.5]nonane-1,3-diol
• 别名: (1R*,3S*)-7-[2-(3-fluoro-4-methylbenzyl)benzoyl]-7-azaspiro[3.5]nonane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.381698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9030144
• LogD (pH = 7.4): 2.9030144
• Log P: 2.9030147
• 摩尔折射率: 106.8765 cm^3
• 极化性: 40.462574 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.89
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3