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

• ChemBase编号: 476553
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)CC
• Canonical SMILES: CCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H26N2O/c1-3-19-12-16(13-4-6-15(21-2)7-5-13)18-17(19)14-8-10-20(18)11-9-14/h4-7,14,16-18H,3,8-12H2,1-2H3/t16-,17+,18+/m0/s1
• InChIKey: JQNZPTWJJKMRIJ-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-ethyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-ethyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-ethyl-3-(4-methoxyphenyl)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): -1.5228229
• LogD (pH = 7.4): -0.36628065
• Log P: 2.3262846
• 摩尔折射率: 86.2482 cm^3
• 极化性: 33.909252 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.52
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3