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

• ChemBase编号: 644558
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(c(n(nc1C)C)C)CN1[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H32N4O/c1-15-20(16(2)25(3)24-15)13-27-14-21(17-5-7-19(28-4)8-6-17)23-22(27)18-9-11-26(23)12-10-18/h5-8,18,21-23H,9-14H2,1-4H3/t21-,22+,23+/m0/s1
• InChIKey: FGOISCXLGPAPLB-YTFSRNRJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-[(trimethylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]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): -1.273782
• LogD (pH = 7.4): -0.18356219
• Log P: 2.4527414
• 摩尔折射率: 124.7568 cm^3
• 极化性: 43.73947 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.07
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4