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

• ChemBase编号: 770658
• 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(C(=O)C(CN1CCCCC1)C)CC2
• Canonical SMILES: O=C(C(CN1CCCCC1)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H30N4O2/c1-16(15-24-11-5-2-6-12-24)19(26)25-13-9-21(10-14-25)20(27)22-17-7-3-4-8-18(17)23-21/h3-4,7-8,16,23H,2,5-6,9-15H2,1H3,(H,22,27)
• InChIKey: TVALRROVIHQOCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 109.1627 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
• Acid pKa: 12.867855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0210562
• LogD (pH = 7.4): -0.8216683
• Log P: 1.3887746

Provided by Chembridge

• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.47
• LOG S: -4.01