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

• ChemBase编号: 510540
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: c1(c(n(nc1C)CC)C)CN1[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C23H32N4/c1-4-27-17(3)20(16(2)24-27)14-26-15-21(18-8-6-5-7-9-18)23-22(26)19-10-12-25(23)13-11-19/h5-9,19,21-23H,4,10-15H2,1-3H3/t21-,22+,23+/m0/s1
• InChIKey: FLQFRNYIBZUHIE-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-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)methyl]-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): -0.8337821
• LogD (pH = 7.4): 0.25393748
• Log P: 2.9672205
• 摩尔折射率: 123.0422 cm^3
• 极化性: 43.084282 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: 3.07
• LOG S: -3.47
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4