6-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 514795
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C19H24N4O3S/c24-17-16(9-20-19-22(17)5-8-27-19)18(25)23-11-13-1-2-15(23)12-21(10-13)14-3-6-26-7-4-14/h5,8-9,13-15H,1-4,6-7,10-12H2/t13-,15+/m0/s1
• InChIKey: BRIBFYTXDXZWCP-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8389363
• LogD (pH = 7.4): -1.4238056
• Log P: 0.4932582
• 摩尔折射率: 103.8522 cm^3
• 极化性: 40.088596 Å^3
• 极化表面积: 65.45 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: 5
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.4
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2