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

• ChemBase编号: 372244
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc2c(n1CC)cccc2)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCn1c(CN2CCC3(CC2)Nc2ccccc2NC3=O)nc2c1cccc2
• InChI: InChI=1S/C22H25N5O/c1-2-27-19-10-6-5-9-18(19)23-20(27)15-26-13-11-22(12-14-26)21(28)24-16-7-3-4-8-17(16)25-22/h3-10,25H,2,11-15H2,1H3,(H,24,28)
• InChIKey: ZJTKJRWIYJFXLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,3-benzodiazol-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(1-ethyl-1,3-benzodiazol-2-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(1-ethyl-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: 12.973748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5275645
• LogD (pH = 7.4): 2.0591893
• Log P: 2.3043983
• 摩尔折射率: 112.542 cm^3
• 极化性: 43.153374 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.14
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3