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

• ChemBase编号: 700454
• 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)Cc1cn(nc1)CC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C22H30N4O/c1-3-26-14-16(12-23-26)13-25-15-20(17-4-6-19(27-2)7-5-17)22-21(25)18-8-10-24(22)11-9-18/h4-7,12,14,18,20-22H,3,8-11,13,15H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: QODBAYWFXZVCOU-BHDDXSALSA-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-(4-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-(4-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-(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): -1.16494
• LogD (pH = 7.4): 0.2241596
• Log P: 2.4786177
• 摩尔折射率: 119.7642 cm^3
• 极化性: 42.05673 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

Provided by Chembridge

• 质子受体: 4
• 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