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

• ChemBase编号: 377816
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c12c(sc3c2CCNC3)ncnc1N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C13H16N4OS/c18-8-2-4-17(6-8)12-11-9-1-3-14-5-10(9)19-13(11)16-7-15-12/h7-8,14,18H,1-6H2/t8-/m0/s1
• InChIKey: OKIREQQQYLEVHV-QMMMGPOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.829876
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.028653
• LogD (pH = 7.4): -0.5213559
• Log P: 0.9845003
• 摩尔折射率: 75.9577 cm^3
• 极化性: 28.702826 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: 0.44
• LOG S: -0.58
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 1