2,3-dimethyl-6-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 479502
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)c(s2)C)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H21N3O3S/c1-11-12(2)24-16-18-10-13(15(22)20(11)16)14(21)19-7-5-17(6-8-19)4-3-9-23-17/h10H,3-9H2,1-2H3
• InChIKey: VXTHMFOLLYXIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2,3-dimethyl-6-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 2,3-dimethyl-6-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-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): 0.8864689
• LogD (pH = 7.4): 0.88646907
• Log P: 0.88646907
• 摩尔折射率: 94.9561 cm^3
• 极化性: 35.61085 Å^3
• 极化表面积: 62.21 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: 4
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.77
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 1