1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 352526
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2c(ncn1)CNCC2)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1ncnc2c1CCNC2
• InChI: InChI=1S/C19H22N6O/c26-18-19(24-15-4-2-1-3-14(15)23-18)6-9-25(10-7-19)17-13-5-8-20-11-16(13)21-12-22-17/h1-4,12,20,24H,5-11H2,(H,23,26)
• InChIKey: RRVOOYNWNQZGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973733
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4006975
• LogD (pH = 7.4): 0.3148066
• Log P: 0.8817932
• 摩尔折射率: 103.5583 cm^3
• 极化性: 37.44463 Å^3
• 极化表面积: 82.18 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: 0.05
• LOG S: -3.11
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 1