7-methyl-2-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 333408
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n12c(nc(cc1=O)CN1CC3(C(=O)N(CCC3)C)CC1)sc(c2)C
• Canonical SMILES: Cc1cn2c(s1)nc(cc2=O)CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C17H22N4O2S/c1-12-9-21-14(22)8-13(18-16(21)24-12)10-20-7-5-17(11-20)4-3-6-19(2)15(17)23/h8-9H,3-7,10-11H2,1-2H3
• InChIKey: JMILGOYUFHZKBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-methyl-2-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-methyl-2-[(2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4355006
• LogD (pH = 7.4): 0.32212996
• Log P: 0.9818098
• 摩尔折射率: 97.2435 cm^3
• 极化性: 36.422688 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 0.15
• LOG S: -3.16
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2