(1R,5S,8S)-3-[(2,3,4-trifluorophenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 845543
• 分子式: C14H16F3NO
• 平均质量: 271.2781496
• 单一同位素质量: 271.1183988
• SMILES: N1(Cc2c(c(c(cc2)F)F)F)C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C14H16F3NO/c15-11-4-3-8(12(16)13(11)17)5-18-6-9-1-2-10(7-18)14(9)19/h3-4,9-10,14,19H,1-2,5-7H2/t9-,10+,14+
• InChIKey: WJXQIRMUVROKHR-MSRIBSCDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[(2,3,4-trifluorophenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8S)-3-[(2,3,4-trifluorophenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-(2,3,4-trifluorobenzyl)-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.615685
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7597246
• LogD (pH = 7.4): 2.040786
• Log P: 2.1557293
• 摩尔折射率: 66.0048 cm^3
• 极化性: 24.870783 Å^3
• 极化表面积: 23.47 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: 1.34
• LOG S: -1.31
• 极化表面积: 23.47 Å^2
• 可自由旋转的化学键: 2