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

• ChemBase编号: 580125
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)Cc1cn(nc1)CC
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C22H30N4O/c1-3-26-14-16(12-23-26)13-25-15-19(18-6-4-5-7-20(18)27-2)22-21(25)17-8-10-24(22)11-9-17/h4-7,12,14,17,19,21-22H,3,8-11,13,15H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: GJTTUCUMJSCBLG-KSEOMHKRSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.07
• LOG S: -2.63
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): -1.0550755
• LogD (pH = 7.4): 0.4205889
• Log P: 2.4786177
• 摩尔折射率: 119.7642 cm^3
• 极化性: 42.05829 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0