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

• ChemBase编号: 853144
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1c(nn(c1)CC)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C23H32N4O/c1-4-27-14-19(16(2)24-27)13-26-15-21(17-5-7-20(28-3)8-6-17)23-22(26)18-9-11-25(23)12-10-18/h5-8,14,18,21-23H,4,9-13,15H2,1-3H3/t21-,22+,23+/m0/s1
• InChIKey: XGTOENYDHUBVDG-YTFSRNRJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0708889
• LogD (pH = 7.4): 0.20704435
• Log P: 2.609988
• 摩尔折射率: 124.3557 cm^3
• 极化性: 43.81928 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.13
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5