(2R,3R,6R)-3-(2-methoxyphenyl)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 556136
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)Cc1cn(nc1)C
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C21H28N4O/c1-23-12-15(11-22-23)13-25-14-18(17-5-3-4-6-19(17)26-2)21-20(25)16-7-9-24(21)10-8-16/h3-6,11-12,16,18,20-21H,7-10,13-14H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: QOKBIFJXQZPTSX-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2-methoxyphenyl)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2-methoxyphenyl)-5-[(1-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2-methoxyphenyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.426173
• LogD (pH = 7.4): 0.021475047
• Log P: 2.1218097
• 摩尔折射率: 115.0156 cm^3
• 极化性: 40.214615 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.08
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4