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

• ChemBase编号: 466520
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: N1([C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C)C(=O)CCc1n(cnn1)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)CCc1nncn1C
• InChI: InChI=1S/C20H25FN4O/c1-13-9-14(3-6-18(13)21)15-10-16-4-5-17(11-15)25(16)20(26)8-7-19-23-22-12-24(19)2/h3,6,9,12,15-17H,4-5,7-8,10-11H2,1-2H3/t15-,16+,17-
• InChIKey: RYVQJNPALWVYMQ-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-methyl-4H-1,2,4-triazol-3-yl)propan-1-one
• IUPAC传统名: 1-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-[3-(4-methyl-4H-1,2,4-triazol-3-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): 2.1588073
• LogD (pH = 7.4): 2.1589792
• Log P: 2.1589813
• 摩尔折射率: 99.9999 cm^3
• 极化性: 37.22428 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: 2.68
• LOG S: -4.09
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4