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

• ChemBase编号: 506489
• 分子式: C23H32N4
• 平均质量: 364.52698
• 单一同位素质量: 364.26269704
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C23H32N4/c1-3-11-27-15-20(17(2)24-27)14-26-16-21(18-7-5-4-6-8-18)23-22(26)19-9-12-25(23)13-10-19/h4-8,15,19,21-23H,3,9-14,16H2,1-2H3/t21-,22+,23+/m0/s1
• InChIKey: VJIRXLHKKMWEMP-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(3-methyl-1-propyl-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-[(3-methyl-1-propylpyrazol-4-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(3-methyl-1-propyl-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): -0.47486842
• LogD (pH = 7.4): 0.7528104
• Log P: 3.2901816
• 摩尔折射率: 122.4165 cm^3
• 极化性: 43.165215 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.54
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5