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

• ChemBase编号: 745729
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1nc(ncc1)SC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1ccnc(n1)SC
• InChI: InChI=1S/C21H26N4OS/c1-26-16-5-3-14(4-6-16)17-13-25(18-7-10-22-21(23-18)27-2)19-15-8-11-24(12-9-15)20(17)19/h3-7,10,15,17,19-20H,8-9,11-13H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: LITSINXVAXZHKO-DFQSSKMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.5745258
• Log P: 3.8385472
• 摩尔折射率: 111.6808 cm^3
• 极化性: 42.538246 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7112991

Provided by Chembridge

• Log P: 3.76
• LOG S: -4.19
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0