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

• ChemBase编号: 729482
• 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)CCCn1ncnc1
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)CCCn1cncn1
• InChI: InChI=1S/C20H25FN4O/c1-14-9-15(4-7-19(14)21)16-10-17-5-6-18(11-16)25(17)20(26)3-2-8-24-13-22-12-23-24/h4,7,9,12-13,16-18H,2-3,5-6,8,10-11H2,1H3/t16-,17+,18-
• InChIKey: OYYIBYWSBLODPR-BCDXTJNWSA-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]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-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): 2.8110516
• LogD (pH = 7.4): 2.811294
• Log P: 2.8112972
• 摩尔折射率: 110.2147 cm^3
• 极化性: 37.29456 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5