1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 720258
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C22H25N5O/c1-14-7-8-18-20(15(14)2)25-19(23-18)13-27-11-9-22(10-12-27)21(28)24-16-5-3-4-6-17(16)26-22/h3-8,26H,9-13H2,1-2H3,(H,23,25)(H,24,28)
• InChIKey: SSSJEHNNFFHWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.022784
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2385092
• LogD (pH = 7.4): 2.5976198
• Log P: 2.7507572
• 摩尔折射率: 112.9791 cm^3
• 极化性: 43.075264 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: 3.61
• LOG S: -5.02
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 2