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

• ChemBase编号: 496040
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)c1cc(ncn1)OC
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ncnc(c1)OC
• InChI: InChI=1S/C21H26N4O2/c1-26-16-5-3-4-15(10-16)17-12-25(18-11-19(27-2)23-13-22-18)20-14-6-8-24(9-7-14)21(17)20/h3-5,10-11,13-14,17,20-21H,6-9,12H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: OPOTZGPSYGCSLN-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.17711808
• LogD (pH = 7.4): 1.9643365
• Log P: 2.9683301
• 摩尔折射率: 105.7526 cm^3
• 极化性: 40.141003 Å^3
• 极化表面积: 50.72 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: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.61
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4