1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one

• ChemBase编号: 458588
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: c12=NCCCn1c(CC(=O)N1CCC3(CC1)OCCCC3OC)cs2
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C18H27N3O3S/c1-23-15-4-2-11-24-18(15)5-9-20(10-6-18)16(22)12-14-13-25-17-19-7-3-8-21(14)17/h13,15H,2-12H2,1H3
• InChIKey: LOVFZKIVUYOBAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethanone
• 别名: 9-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3005028
• LogD (pH = 7.4): -0.13522068
• Log P: -0.04586133
• 摩尔折射率: 100.1663 cm^3
• 极化性: 38.30053 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.8
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3