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

• ChemBase编号: 698819
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1nnc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C20H23ClN4O/c1-26-15-4-2-13(3-5-15)16-12-25(18-7-6-17(21)22-23-18)19-14-8-10-24(11-9-14)20(16)19/h2-7,14,16,19-20H,8-12H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: VCCRJLGURSROPO-PWIZWCRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09568392
• LogD (pH = 7.4): 1.816243
• Log P: 3.0818338
• 摩尔折射率: 105.8841 cm^3
• 极化性: 39.56903 Å^3
• 极化表面积: 41.49 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: 3.13
• LOG S: -3.57
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3