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

• ChemBase编号: 606602
• 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)c2ccccc2)N2CCC3CC2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C23H30N4O/c1-4-27-16(3)20(15(2)24-27)23(28)26-14-19(17-8-6-5-7-9-17)22-21(26)18-10-12-25(22)13-11-18/h5-9,18-19,21-22H,4,10-14H2,1-3H3/t19-,21+,22+/m0/s1
• InChIKey: SHQIXYJSHQRAFC-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(1-ethyl-3,5-dimethyl-1H-pyrazole-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-phenyloctahydro-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): -0.30549428
• LogD (pH = 7.4): 1.4688618
• Log P: 2.323816
• 摩尔折射率: 123.3713 cm^3
• 极化性: 42.609814 Å^3
• 极化表面积: 41.37 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: 2.79
• LOG S: -4.34
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3