1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 770752
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H19N5O3/c1-11-19-10-12(15(24)20-11)16(25)23-8-6-18(7-9-23)17(26)21-13-4-2-3-5-14(13)22-18/h2-5,10,22H,6-9H2,1H3,(H,21,26)(H,19,20,24)
• InChIKey: LRSDTEANAIYQFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 9.010779
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.83173114
• LogD (pH = 7.4): -0.84088606
• Log P: -0.8315842
• 摩尔折射率: 97.0981 cm^3
• 极化性: 35.53666 Å^3
• 极化表面积: 102.9 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: 3
• Log P: -0.68
• LOG S: -2.51
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 1