1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 845400
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C)C(=O)CCn1ncnc1
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)CCn1cncn1
• InChI: InChI=1S/C19H23FN4O/c1-13-8-14(2-5-18(13)20)15-9-16-3-4-17(10-15)24(16)19(25)6-7-23-12-21-11-22-23/h2,5,8,11-12,15-17H,3-4,6-7,9-10H2,1H3/t15-,16+,17-
• InChIKey: WNEYQMFSJVIGFX-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5223927
• LogD (pH = 7.4): 2.5226328
• Log P: 2.522636
• 摩尔折射率: 105.4597 cm^3
• 极化性: 35.459217 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.77
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4