4'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 787251
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCC(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C21H30N4O2/c1-16-5-4-13-24(15-16)19(26)8-14-25-18-7-3-2-6-17(18)23-21(20(25)27)9-11-22-12-10-21/h2-3,6-7,16,22-23H,4-5,8-15H2,1H3
• InChIKey: ZADHVHOVOJVOOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 4'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 4'-[3-(3-methyl-1-piperidinyl)-3-oxopropyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 13.410452
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5107248
• LogD (pH = 7.4): -1.6190618
• Log P: 0.69177926
• 摩尔折射率: 106.881 cm^3
• 极化性: 40.837086 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.86
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3