7-{2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 450275
• 分子式: C16H18N4O4S
• 平均质量: 362.40352
• 单一同位素质量: 362.10487608
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1cnc2n(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C16H18N4O4S/c1-9-10(2)25-14-17-6-11(13(22)20(9)14)12(21)19-5-4-16(8-19)7-18(3)15(23)24-16/h6H,4-5,7-8H2,1-3H3
• InChIKey: SYYXESSBMFZMMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 2,3-dimethyl-6-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)carbonyl]-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): 0.16099225
• LogD (pH = 7.4): 0.1609924
• Log P: 0.1609924
• 摩尔折射率: 93.4511 cm^3
• 极化性: 35.05783 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.43
• LOG S: -1.93
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 1