(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(2,4-dimethylphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 654960
• 分子式: C25H30N2O2
• 平均质量: 390.5179
• 单一同位素质量: 390.23072821
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H30N2O2/c1-16-3-4-20(17(2)11-16)13-27-14-21(19-5-6-22-23(12-19)29-15-28-22)25-24(27)18-7-9-26(25)10-8-18/h3-6,11-12,18,21,24-25H,7-10,13-15H2,1-2H3/t21-,24+,25+/m0/s1
• InChIKey: MNLQYWPOSOHQTC-FTBPSBKWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(2,4-dimethylphenyl)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-[(2,4-dimethylphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethylbenzyl)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): 0.8372318
• LogD (pH = 7.4): 1.7134726
• Log P: 4.501697
• 摩尔折射率: 115.4983 cm^3
• 极化性: 45.130573 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: 4.46
• LOG S: -4.85
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3