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

• ChemBase编号: 764872
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1n(ccn1)CCC)CC2
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H25N5O/c1-2-10-24-13-9-20-17(24)14-23-11-7-19(8-12-23)18(25)21-15-5-3-4-6-16(15)22-19/h3-6,9,13,22H,2,7-8,10-12,14H2,1H3,(H,21,25)
• InChIKey: CLTPTYFUYFJYFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.095936276
• LogD (pH = 7.4): 1.3007383
• Log P: 1.4221926
• 摩尔折射率: 101.1103 cm^3
• 极化性: 37.474434 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: 2.16
• LOG S: -3.52
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4