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

• ChemBase编号: 335233
• 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)c1ccc(cc1)OC)N1CCC2CC1)Cc1c(nn(c1)C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cn(nc1C)C
• InChI: InChI=1S/C22H30N4O/c1-15-18(12-24(2)23-15)13-26-14-20(16-4-6-19(27-3)7-5-16)22-21(26)17-8-10-25(22)11-9-17/h4-7,12,17,20-22H,8-11,13-14H2,1-3H3/t20-,21+,22+/m0/s1
• InChIKey: JRHSGNCLTPXELJ-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-methoxyphenyl)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): -1.4388374
• LogD (pH = 7.4): -0.20184053
• Log P: 2.25318
• 摩尔折射率: 119.6071 cm^3
• 极化性: 41.97549 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