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

• ChemBase编号: 692594
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(c1cc(ncn1)NCCO)CC2
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H22N6O2/c25-10-7-19-15-11-16(21-12-20-15)24-8-5-18(6-9-24)17(26)22-13-3-1-2-4-14(13)23-18/h1-4,11-12,23,25H,5-10H2,(H,22,26)(H,19,20,21)
• InChIKey: IQEYPVRQPPQLLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.972671
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.84086025
• LogD (pH = 7.4): 0.42325613
• Log P: 0.5792176
• 摩尔折射率: 104.3225 cm^3
• 极化性: 36.665596 Å^3
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.57
• LOG S: -3.12
• 极化表面积: 102.41 Å^2
• 可自由旋转的化学键: 4