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

• ChemBase编号: 744348
• 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)CCCn1ncnc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCCn1cncn1
• InChI: InChI=1S/C20H26N4O2/c1-26-19-8-4-15(5-9-19)16-11-17-6-7-18(12-16)24(17)20(25)3-2-10-23-14-21-13-22-23/h4-5,8-9,13-14,16-18H,2-3,6-7,10-12H2,1H3/t16-,17+,18-
• InChIKey: OZRLTAPHBYNSFO-BCDXTJNWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3S,5S)-3-(4-methoxyphenyl)-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-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (3-endo)-3-(4-methoxyphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.997257
• LogD (pH = 7.4): 1.9974995
• Log P: 1.9975026
• 摩尔折射率: 111.4203 cm^3
• 极化性: 38.37634 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.54
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6