3-phenyl-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: 578893
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CC(CC1)(c1ccccc1)O
• Canonical SMILES: OC1(CCN(C1)c1ncnc2c1c1CCNCc1s2)c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c24-19(13-4-2-1-3-5-13)7-9-23(11-19)17-16-14-6-8-20-10-15(14)25-18(16)22-12-21-17/h1-5,12,20,24H,6-11H2
• InChIKey: QJTRVMVDNJCOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-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: 3-phenyl-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: 3-phenyl-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: 13.652649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38039434
• LogD (pH = 7.4): 1.1269214
• Log P: 2.6327422
• 摩尔折射率: 100.4599 cm^3
• 极化性: 38.27437 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.23
• LOG S: -2.66
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 2