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

• ChemBase编号: 747756
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CCC(=O)N1CC(CCC1)C)CC2
• Canonical SMILES: CC1CCCN(C1)C(=O)CCN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H30N4O2/c1-16-5-4-11-25(15-16)19(26)8-12-24-13-9-21(10-14-24)20(27)22-17-6-2-3-7-18(17)23-21/h2-3,6-7,16,23H,4-5,8-15H2,1H3,(H,22,27)
• InChIKey: DRPHUMUMQMEHLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[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: 12.868028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8857516
• LogD (pH = 7.4): -0.21560049
• Log P: 1.2107611
• 摩尔折射率: 109.0598 cm^3
• 极化性: 40.838017 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: 2.62
• LOG S: -4.14
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3