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

• ChemBase编号: 647291
• 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)c1ccc(cc1)C)N1CCC2CC1)Cc1c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H32N4/c1-4-27-17(3)20(13-24-27)14-26-15-21(18-7-5-16(2)6-8-18)23-22(26)19-9-11-25(23)12-10-19/h5-8,13,19,21-23H,4,9-12,14-15H2,1-3H3/t21-,22+,23+/m0/s1
• InChIKey: YCPCZVYIPXZAOZ-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-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): -0.44845414
• LogD (pH = 7.4): 0.75494397
• Log P: 3.3492718
• 摩尔折射率: 123.4919 cm^3
• 极化性: 43.08698 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