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

• ChemBase编号: 487613
• 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)Cc1c(n(nc1)C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H30N4/c1-15-4-6-17(7-5-15)20-14-26(13-19-12-23-24(3)16(19)2)21-18-8-10-25(11-9-18)22(20)21/h4-7,12,18,20-22H,8-11,13-14H2,1-3H3/t20-,21+,22+/m0/s1
• InChIKey: OGWYMUGKWRBRGB-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(1,5-dimethyl-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-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1,5-dimethyl-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): -0.81548125
• LogD (pH = 7.4): 0.3456541
• Log P: 2.9924638
• 摩尔折射率: 118.7433 cm^3
• 极化性: 41.24173 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.92
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 3