7-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 359613
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n12c(nc(cc1=O)CN1C[C@@H]3N(C[C@H](C1)CC3)CCOC)sc(c2)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C18H26N4O2S/c1-13-8-22-17(23)7-15(19-18(22)25-13)11-20-9-14-3-4-16(12-20)21(10-14)5-6-24-2/h7-8,14,16H,3-6,9-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: IEJITAKSBIHZBH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-2-methyl-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): -1.9032729
• LogD (pH = 7.4): -0.39909285
• Log P: 1.400131
• 摩尔折射率: 103.5456 cm^3
• 极化性: 39.261936 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.25
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5