6-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 478276
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c12c(sc(C(=O)N3[C@H]4C[C@@H](C[C@@H]3CC4)O)c1C)ncn(c2=O)C
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C16H19N3O3S/c1-8-12-14(17-7-18(2)15(12)21)23-13(8)16(22)19-9-3-4-10(19)6-11(20)5-9/h7,9-11,20H,3-6H2,1-2H3/t9-,10+,11+
• InChIKey: BYYWVRFTIXOTIB-URLYPYJESA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
• 别名: 6-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-3,5-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.159077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6820651
• LogD (pH = 7.4): 0.68209976
• Log P: 0.68210024
• 摩尔折射率: 88.3646 cm^3
• 极化性: 32.279488 Å^3
• 极化表面积: 73.21 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: 1
• Log P: -1.07
• LOG S: -2.03
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 1