1-[1-(2-hydroxyethyl)piperidine-3-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 447546
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)C1CN(CCC1)CCO)CC2
• Canonical SMILES: OCCN1CCCC(C1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H28N4O3/c25-13-12-23-9-3-4-15(14-23)18(26)24-10-7-20(8-11-24)19(27)21-16-5-1-2-6-17(16)22-20/h1-2,5-6,15,22,25H,3-4,7-14H2,(H,21,27)
• InChIKey: WTTQNGBUXMWMMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.972725
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3299387
• LogD (pH = 7.4): -1.6939548
• Log P: -0.18065777
• 摩尔折射率: 106.1824 cm^3
• 极化性: 39.63241 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.09
• LOG S: -2.85
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 3