3-methyl-5-(2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 567378
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(=O)c(c[nH]c1=O)CCN1CCC2(C(=O)Nc3c(N2)cccc3)CC1)C
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)CCc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H23N5O3/c1-23-16(25)13(12-20-18(23)27)6-9-24-10-7-19(8-11-24)17(26)21-14-4-2-3-5-15(14)22-19/h2-5,12,22H,6-11H2,1H3,(H,20,27)(H,21,26)
• InChIKey: NTFFQHMPSDFZMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(2-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-(2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}ethyl)-1H-pyrimidine-2,4-dione
• 别名: 3-methyl-5-[2-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)ethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 11.081229
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9085736
• LogD (pH = 7.4): -1.1506817
• Log P: -0.06958072
• 摩尔折射率: 103.5381 cm^3
• 极化性: 38.15603 Å^3
• 极化表面积: 93.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.55
• LOG S: -3.22
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 3