3-methyl-8-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 766010
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c12=NCCCn1c(CC(=O)N1CCC3(OC(=O)N(C3)C)CCC1)cs2
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C17H24N4O3S/c1-19-12-17(24-16(19)23)4-2-7-20(9-5-17)14(22)10-13-11-25-15-18-6-3-8-21(13)15/h11H,2-10,12H2,1H3
• InChIKey: DXUGCHXTQKHWOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 3-methyl-8-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4614487
• LogD (pH = 7.4): -0.29616648
• Log P: -0.20680712
• 摩尔折射率: 97.4576 cm^3
• 极化性: 37.006386 Å^3
• 极化表面积: 65.45 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: 0.57
• LOG S: -2.35
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 2