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

• ChemBase编号: 817223
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)C1CCC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H28N2O2/c1-25-17-7-5-14(6-8-17)18-13-23(21(24)16-3-2-4-16)19-15-9-11-22(12-10-15)20(18)19/h5-8,15-16,18-20H,2-4,9-13H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: HUHDNSQJNFONSP-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-cyclobutanecarbonyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-cyclobutanecarbonyl-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(cyclobutylcarbonyl)-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): -0.22450173
• LogD (pH = 7.4): 1.5496136
• Log P: 2.4207358
• 摩尔折射率: 97.771 cm^3
• 极化性: 38.44582 Å^3
• 极化表面积: 32.78 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: 3.09
• LOG S: -4.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3