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

• ChemBase编号: 628735
• 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)C(C(=O)N1CCCCCC1)C
• Canonical SMILES: O=C(C(N1c2ccccc2NC2(C1=O)CCNCC2)C)N1CCCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-16(19(26)24-14-6-2-3-7-15-24)25-18-9-5-4-8-17(18)23-21(20(25)27)10-12-22-13-11-21/h4-5,8-9,16,22-23H,2-3,6-7,10-15H2,1H3
• InChIKey: LCVJPMPJQNPCCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.342725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0993772
• LogD (pH = 7.4): -1.207713
• Log P: 1.1031266
• 摩尔折射率: 106.8049 cm^3
• 极化性: 40.836514 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: 2.65
• LOG S: -4.16
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2