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

• ChemBase编号: 411432
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1([C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC)C(=O)CCc1n(cnn1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCc1nncn1C
• InChI: InChI=1S/C20H26N4O2/c1-23-13-21-22-19(23)9-10-20(25)24-16-5-6-17(24)12-15(11-16)14-3-7-18(26-2)8-4-14/h3-4,7-8,13,15-17H,5-6,9-12H2,1-2H3/t15-,16+,17-
• InChIKey: UOBQXKPPTOVVNV-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3R,5S)-3-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3450125
• LogD (pH = 7.4): 1.3451846
• Log P: 1.3451867
• 摩尔折射率: 101.2055 cm^3
• 极化性: 38.305046 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.57
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5