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

• ChemBase编号: 518202
• 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)Cc1c(n(nc1)C)C
• Canonical SMILES: COc1ccccc1[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H30N4O/c1-15-17(12-23-24(15)2)13-26-14-19(18-6-4-5-7-20(18)27-3)22-21(26)16-8-10-25(22)11-9-16/h4-7,12,16,19,21-22H,8-11,13-14H2,1-3H3/t19-,21-,22-/m1/s1
• InChIKey: CFMUBDGSHIVNMD-CEMLEFRQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2805126
• LogD (pH = 7.4): 0.03156855
• Log P: 2.321371
• 摩尔折射率: 120.1653 cm^3
• 极化性: 41.97853 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: 2.0
• LOG S: -2.57
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4