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

• ChemBase编号: 860571
• 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)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2C[C@H]([C@@H]3[C@H]2C2CCN3CC2)c2ccccc2)cc(c1)OC
• InChI: InChI=1S/C24H30N2O2/c1-27-20-12-17(13-21(14-20)28-2)15-26-16-22(18-6-4-3-5-7-18)24-23(26)19-8-10-25(24)11-9-19/h3-7,12-14,19,22-24H,8-11,15-16H2,1-2H3/t22-,23+,24+/m0/s1
• InChIKey: DBFXGAWCGJHIJF-RBZQAINGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(3,5-dimethoxyphenyl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(3,5-dimethoxyphenyl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(3,5-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): -0.2410299
• LogD (pH = 7.4): 1.0730007
• Log P: 3.5362785
• 摩尔折射率: 112.5754 cm^3
• 极化性: 44.18067 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