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

• ChemBase编号: 685014
• 分子式: C22H30N4
• 平均质量: 350.5004
• 单一同位素质量: 350.24704698
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H30N4/c1-3-26-14-17(12-23-26)13-25-15-20(18-6-4-16(2)5-7-18)22-21(25)19-8-10-24(22)11-9-19/h4-7,12,14,19-22H,3,8-11,13,15H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: BJOONGZGDMNSEL-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-methylphenyl)-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-methylphenyl)-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-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6026289
• LogD (pH = 7.4): 0.724063
• Log P: 3.1497104
• 摩尔折射率: 118.3422 cm^3
• 极化性: 41.322433 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.98
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4