1-(1H-1,3-benzodiazol-2-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 610106
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(Cc1nc3c([nH]1)cccc3)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H21N5O/c26-19-20(24-17-8-4-3-7-16(17)23-19)9-11-25(12-10-20)13-18-21-14-5-1-2-6-15(14)22-18/h1-8,24H,9-13H2,(H,21,22)(H,23,26)
• InChIKey: LOKACQYKUWMWNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,3-benzodiazol-2-ylmethyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(1H-1,3-benzodiazol-2-ylmethyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(1H-benzimidazol-2-ylmethyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 11.466717
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.20953226
• LogD (pH = 7.4): 1.5757425
• Log P: 1.7239144
• 摩尔折射率: 102.8967 cm^3
• 极化性: 39.546093 Å^3
• 极化表面积: 73.05 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: 3
• Log P: 2.69
• LOG S: -4.03
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 2