4'-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 729650
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)CCCn1c(ncc1)C
• Canonical SMILES: O=C1N(CCCn2ccnc2C)c2ccccc2NC21CCNCC2
• InChI: InChI=1S/C19H25N5O/c1-15-21-11-14-23(15)12-4-13-24-17-6-3-2-5-16(17)22-19(18(24)25)7-9-20-10-8-19/h2-3,5-6,11,14,20,22H,4,7-10,12-13H2,1H3
• InChIKey: XNSRKGKEBFNKAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.912483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.004398
• LogD (pH = 7.4): -2.3448362
• Log P: 0.21098612
• 摩尔折射率: 99.1144 cm^3
• 极化性: 37.478523 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.16
• LOG S: -2.67
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4