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

• ChemBase编号: 325117
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1cscc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cscc1
• InChI: InChI=1S/C21H24N2O2S/c1-25-17-4-2-14(3-5-17)18-12-23(21(24)16-8-11-26-13-16)19-15-6-9-22(10-7-15)20(18)19/h2-5,8,11,13,15,18-20H,6-7,9-10,12H2,1H3/t18-,19+,20+/m0/s1
• InChIKey: AGLLAOAZIYBHRM-XUVXKRRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(thiophene-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(thiophene-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(3-thienylcarbonyl)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): 0.3578886
• LogD (pH = 7.4): 2.1227129
• Log P: 2.8309872
• 摩尔折射率: 103.5471 cm^3
• 极化性: 39.84798 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: 3.0
• LOG S: -4.45
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3