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

• ChemBase编号: 327320
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccc(cc2)C)N2CCC3CC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H30N4O/c1-4-19-15(3)20(25-24-19)23(28)27-13-18(16-7-5-14(2)6-8-16)22-21(27)17-9-11-26(22)12-10-17/h5-8,17-18,21-22H,4,9-13H2,1-3H3,(H,24,25)/t18-,21+,22+/m0/s1
• InChIKey: MLEZKICBFREQGA-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 11.68689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5974468
• LogD (pH = 7.4): 2.3704991
• Log P: 3.2911506
• 摩尔折射率: 112.8438 cm^3
• 极化性: 42.616 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.78
• LOG S: -4.33
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3