2-methyl-7-{2-oxa-7-azaspiro[4.5]decan-7-ylmethyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 790956
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: n12c(nc(cc1=O)CN1CC3(COCC3)CCC1)sc(c2)C
• Canonical SMILES: Cc1cn2c(s1)nc(cc2=O)CN1CCCC2(C1)COCC2
• InChI: InChI=1S/C16H21N3O2S/c1-12-8-19-14(20)7-13(17-15(19)22-12)9-18-5-2-3-16(10-18)4-6-21-11-16/h7-8H,2-6,9-11H2,1H3
• InChIKey: IPQDCJDGKVUWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-7-{2-oxa-7-azaspiro[4.5]decan-7-ylmethyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2-methyl-7-{2-oxa-7-azaspiro[4.5]decan-7-ylmethyl}-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 2-methyl-7-(2-oxa-7-azaspiro[4.5]dec-7-ylmethyl)-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): -0.38352263
• LogD (pH = 7.4): 1.2107066
• Log P: 1.512063
• 摩尔折射率: 90.4366 cm^3
• 极化性: 34.055527 Å^3
• 极化表面积: 45.14 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: 1.37
• LOG S: -3.18
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2