(2R,3R,6R)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 840041
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)CCOC
• Canonical SMILES: COCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C19H28N2O/c1-14-3-5-15(6-4-14)17-13-21(11-12-22-2)18-16-7-9-20(10-8-16)19(17)18/h3-6,16-19H,7-13H2,1-2H3/t17-,18+,19+/m0/s1
• InChIKey: UBXCVZFLMWKPGY-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2-methoxyethyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(2-methoxyethyl)-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2353133
• LogD (pH = 7.4): 0.014151577
• Log P: 2.5935938
• 摩尔折射率: 91.1211 cm^3
• 极化性: 35.69284 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -2.42
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4