(1R,3S,5S)-8-{8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 793610
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c12c(N3[C@H]4C[C@@H](C[C@@H]3CC4)O)ncnc1sc1c2CCNC1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C16H20N4OS/c21-11-5-9-1-2-10(6-11)20(9)15-14-12-3-4-17-7-13(12)22-16(14)19-8-18-15/h8-11,17,21H,1-7H2/t9-,10+,11+
• InChIKey: YPJIMHXGQCPJMJ-URLYPYJESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159238
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4431413
• LogD (pH = 7.4): 0.064428896
• Log P: 1.5697917
• 摩尔折射率: 87.7045 cm^3
• 极化性: 33.49188 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.08
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 1