1-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 745630
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nc(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)cc(n1)N)N1CCCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCCC1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H25N7O/c21-16-13-17(24-19(23-16)27-9-3-4-10-27)26-11-7-20(8-12-26)18(28)22-14-5-1-2-6-15(14)25-20/h1-2,5-6,13,25H,3-4,7-12H2,(H,22,28)(H2,21,23,24)
• InChIKey: MINYPHQKDLBLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[6-amino-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[6-amino-2-(1-pyrrolidinyl)-4-pyrimidinyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.9269929
• LogD (pH = 7.4): 2.0653832
• Log P: 2.1602428
• 摩尔折射率: 114.4524 cm^3
• 极化性: 40.124683 Å^3
• 极化表面积: 99.41 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: 3
• 质子供体: 3
• Log P: 2.78
• LOG S: -4.34
• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 2