7-{[(1S,5R)-6-(cyclobutylmethyl)-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: 853981
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n12c(nc(cc1=O)CN1C[C@@H]3N(C[C@H](C1)CC3)CC1CCC1)sc(c2)C
• Canonical SMILES: Cc1sc2n(c1)c(=O)cc(n2)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H28N4OS/c1-14-8-24-19(25)7-17(21-20(24)26-14)12-22-9-16-5-6-18(13-22)23(11-16)10-15-3-2-4-15/h7-8,15-16,18H,2-6,9-13H2,1H3/t16-,18+/m0/s1
• InChIKey: YZRGOPHMHHYRDN-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(1S,5R)-6-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6854025
• LogD (pH = 7.4): 1.2075205
• Log P: 2.6722524
• 摩尔折射率: 109.0451 cm^3
• 极化性: 41.520073 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.48
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4