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

• ChemBase编号: 419995
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H28N2O2/c1-16-4-2-3-5-19(16)13-26-14-20(18-6-7-21-22(12-18)28-15-27-21)24-23(26)17-8-10-25(24)11-9-17/h2-7,12,17,20,23-24H,8-11,13-15H2,1H3/t20-,23+,24+/m0/s1
• InChIKey: ZCUOYBQVGCHMSI-TUACAJSNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(2-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(2-methylphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(2-methylbenzyl)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): 0.32772344
• LogD (pH = 7.4): 1.1878723
• Log P: 3.9882758
• 摩尔折射率: 110.4571 cm^3
• 极化性: 43.36479 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.35
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3