(1s,4s)-4-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexan-1-ol

• ChemBase编号: 496239
• 分子式: C21H28FNO2
• 平均质量: 345.4509232
• 单一同位素质量: 345.21040736
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C21H28FNO2/c1-13-10-15(4-9-20(13)22)16-11-17-5-6-18(12-16)23(17)21(25)14-2-7-19(24)8-3-14/h4,9-10,14,16-19,24H,2-3,5-8,11-12H2,1H3/t14-,16-,17+,18-,19+
• InChIKey: MUUFTVJCWGHNJA-SGFYWKOBSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]cyclohexan-1-ol
• 别名: cis-4-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5964873
• LogD (pH = 7.4): 3.5964916
• Log P: 3.5964916
• 摩尔折射率: 96.0556 cm^3
• 极化性: 37.174812 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.76
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2