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

• ChemBase编号: 462062
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CC1CNCC1
• Canonical SMILES: O=C1N(CC2CNCC2)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C17H24N4O/c22-16-17(6-9-18-10-7-17)20-14-3-1-2-4-15(14)21(16)12-13-5-8-19-11-13/h1-4,13,18-20H,5-12H2
• InChIKey: WSTHPWMKRVSXKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-(pyrrolidin-3-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-(pyrrolidin-3-ylmethyl)-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-(3-pyrrolidinylmethyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.911012
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.6204677
• LogD (pH = 7.4): -5.61411
• Log P: -0.17761827
• 摩尔折射率: 88.1424 cm^3
• 极化性: 33.787647 Å^3
• 极化表面积: 56.4 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: 0.85
• LOG S: -2.12
• 极化表面积: 56.4 Å^2
• 可自由旋转的化学键: 2