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

• ChemBase编号: 331310
• 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)C1CCN(CC1)C(C)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)24-11-7-16(8-12-24)19(26)25-13-9-21(10-14-25)20(27)22-17-5-3-4-6-18(17)23-21/h3-6,15-16,23H,7-14H2,1-2H3,(H,22,27)
• InChIKey: PNVQQBFBHLWWMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2084038
• LogD (pH = 7.4): -0.7994644
• Log P: 1.1269197
• 摩尔折射率: 109.2115 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.76
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2