(1S,5R)-3-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 663503
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C17H20N4O3S/c1-2-5-20-12-4-3-11(15(20)23)9-19(10-12)16(24)13-8-14(22)18-17-21(13)6-7-25-17/h6-8,11-12H,2-5,9-10H2,1H3/t11-,12+/m0/s1
• InChIKey: PHQUJMXLAIHING-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 5-{[(1S*,5R*)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-7H-[1,3]thiazolo[3,2-a]pyrimidin-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.48954558
• LogD (pH = 7.4): 0.48954657
• Log P: 0.48954657
• 摩尔折射率: 95.7515 cm^3
• 极化性: 36.15082 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.07
• LOG S: -3.2
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 3