(2R,3R,6R)-5-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 526953
• 分子式: C24H30N2O2
• 平均质量: 378.5072
• 单一同位素质量: 378.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)OC
• InChI: InChI=1S/C24H30N2O2/c1-27-21-9-6-10-22(28-2)20(21)16-26-15-19(17-7-4-3-5-8-17)24-23(26)18-11-13-25(24)14-12-18/h3-10,18-19,23-24H,11-16H2,1-2H3/t19-,23+,24+/m0/s1
• InChIKey: RHJHLOBCPRGHHR-WUMKDDEVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(2,6-dimethoxybenzyl)-3-phenyloctahydro-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): -0.12418443
• LogD (pH = 7.4): 1.2996554
• Log P: 3.5362785
• 摩尔折射率: 112.5754 cm^3
• 极化性: 44.181107 Å^3
• 极化表面积: 24.94 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: 3.39
• LOG S: -3.85
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5