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

• ChemBase编号: 583212
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: n12c(nc(cc1=O)CN1[C@H]3CN(C[C@@H](C1)CC3)Cc1ccccc1)sc(c2)C
• Canonical SMILES: Cc1cn2c(s1)nc(cc2=O)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H26N4OS/c1-16-10-26-21(27)9-19(23-22(26)28-16)14-25-13-18-7-8-20(25)15-24(12-18)11-17-5-3-2-4-6-17/h2-6,9-10,18,20H,7-8,11-15H2,1H3/t18-,20+/m0/s1
• InChIKey: DRAXHPKSOMCNBO-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-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): 0.24052002
• LogD (pH = 7.4): 2.1669438
• Log P: 3.1715796
• 摩尔折射率: 117.1147 cm^3
• 极化性: 44.48104 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: 1.84
• LOG S: -3.65
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4