1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 729105
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H24N6O/c1-21-17-13-5-4-8-14(13)23-19(24-17)26-11-9-20(10-12-26)18(27)22-15-6-2-3-7-16(15)25-20/h2-3,6-7,25H,4-5,8-12H2,1H3,(H,22,27)(H,21,23,24)
• InChIKey: KZXLSPOYALSZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[4-(methylamino)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973731
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.67259604
• LogD (pH = 7.4): 1.9906013
• Log P: 2.2352498
• 摩尔折射率: 110.1201 cm^3
• 极化性: 38.82695 Å^3
• 极化表面积: 82.18 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: 4.05
• LOG S: -5.32
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 2