7-{[(1R,5R)-3-methanesulfonyl-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: 323743
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: n12c(nc(cc1=O)CN1[C@H]3CN(S(=O)(=O)C)C[C@@H](C1)CC3)sc(c2)C
• Canonical SMILES: Cc1cn2c(s1)nc(cc2=O)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O3S2/c1-11-6-20-15(21)5-13(17-16(20)24-11)9-18-7-12-3-4-14(18)10-19(8-12)25(2,22)23/h5-6,12,14H,3-4,7-10H2,1-2H3/t12-,14-/m1/s1
• InChIKey: WALDMHZNJFPBEI-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(1R,5R)-3-methanesulfonyl-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-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 2-methyl-7-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]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): -0.55042326
• LogD (pH = 7.4): 0.14641784
• Log P: 0.1690396
• 摩尔折射率: 100.3743 cm^3
• 极化性: 38.72128 Å^3
• 极化表面积: 73.29 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: 0.28
• LOG S: -3.54
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 2