(2R,3R,6R)-5-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 616811
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2c(nn(c2)C)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C22H28N4O/c1-14-4-6-16(7-5-14)19-13-26(22(27)18-12-24(3)23-15(18)2)20-17-8-10-25(11-9-17)21(19)20/h4-7,12,17,19-21H,8-11,13H2,1-3H3/t19-,20+,21+/m0/s1
• InChIKey: SKQVUKDWLIZJCN-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(1,3-dimethylpyrazole-4-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-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): -0.3684807
• LogD (pH = 7.4): 1.4056851
• Log P: 2.2808683
• 摩尔折射率: 118.5142 cm^3
• 极化性: 40.768593 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2