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

• ChemBase编号: 856952
• 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)C1CN(C(C)C)CCC1)CC2
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H30N4O2/c1-15(2)25-11-5-6-16(14-25)19(26)24-12-9-21(10-13-24)20(27)22-17-7-3-4-8-18(17)23-21/h3-4,7-8,15-16,23H,5-6,9-14H2,1-2H3,(H,22,27)
• InChIKey: ACPVDIMXQYLDPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.867832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1185563
• LogD (pH = 7.4): -0.88725823
• Log P: 1.2828273
• 摩尔折射率: 109.0575 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: 2.23
• LOG S: -3.81
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2