2-methyl-6-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one

• ChemBase编号: 669293
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c12c(ncn(c1=O)CC(=O)N1CCC3(C=Cc4c3cccc4)CC1)oc(n2)C
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)Cn1cnc2c(c1=O)nc(o2)C
• InChI: InChI=1S/C21H20N4O3/c1-14-23-18-19(28-14)22-13-25(20(18)27)12-17(26)24-10-8-21(9-11-24)7-6-15-4-2-3-5-16(15)21/h2-7,13H,8-12H2,1H3
• InChIKey: MQDRAJLDHXUELH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-(2-oxo-2-{spiro[indene-1,4'-piperidine]-1'-yl}ethyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-one
• 别名: 2-methyl-6-[2-oxo-2-(1'H-spiro[indene-1,4'-piperidin]-1'-yl)ethyl][1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one

理论计算性质

JChem

• Acid pKa: 16.236351
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9486183
• LogD (pH = 7.4): 0.9486183
• Log P: 0.9486183
• 摩尔折射率: 105.144 cm^3
• 极化性: 38.52495 Å^3
• 极化表面积: 79.01 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: 0
• Log P: 1.05
• LOG S: -2.84
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 2