1'-({5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 430966
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: n12c(nc(cc1=O)CN1CCC3(C(=O)Nc4c3cccc4)CC1)scn2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)Cc1cc(=O)n3c(n1)scn3)cccc2
• InChI: InChI=1S/C18H17N5O2S/c24-15-9-12(20-17-23(15)19-11-26-17)10-22-7-5-18(6-8-22)13-3-1-2-4-14(13)21-16(18)25/h1-4,9,11H,5-8,10H2,(H,21,25)
• InChIKey: AQVOQOQYZIOUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-({5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-({5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]spiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.236366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17363322
• LogD (pH = 7.4): 1.623346
• Log P: 1.8111311
• 摩尔折射率: 102.3392 cm^3
• 极化性: 37.780224 Å^3
• 极化表面积: 77.37 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.72
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 2