6-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 788183
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1cnc3n(c1=O)ccs3)cccc2
• InChI: InChI=1S/C20H19N3O3S/c24-16-11-13-3-1-2-4-15(13)20(16)5-7-22(8-6-20)17(25)14-12-21-19-23(18(14)26)9-10-27-19/h1-4,9-10,12,16,24H,5-8,11H2
• InChIKey: UFFJMSBPLBLRMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-({2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-[(2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 14.484296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.504987
• LogD (pH = 7.4): 1.5049871
• Log P: 1.5049871
• 摩尔折射率: 103.5204 cm^3
• 极化性: 39.505775 Å^3
• 极化表面积: 73.21 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: 1
• Log P: -0.22
• LOG S: -3.1
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 1