3-[(2R,3R,6R)-5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase编号: 793051
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H28N4OS/c1-2-28-22-23-11-15(12-24-22)13-26-14-19(17-4-3-5-18(27)10-17)21-20(26)16-6-8-25(21)9-7-16/h3-5,10-12,16,19-21,27H,2,6-9,13-14H2,1H3/t19-,20+,21+/m0/s1
• InChIKey: XNXDEXSELSVBFL-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,3R,6R)-5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC传统名: 3-[(2R,3R,6R)-5-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• 别名: 3-((3R*,3aR*,7aR*)-1-{[2-(ethylthio)pyrimidin-5-yl]methyl}octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 10.060025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.093736045
• LogD (pH = 7.4): 1.595425
• Log P: 2.8501441
• 摩尔折射率: 115.7969 cm^3
• 极化性: 44.700806 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.43
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5