1-[2-(2-methyl-1H-1,3-benzodiazol-5-yl)acetyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 770216
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)Cc1cc3nc([nH]c3cc1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C22H23N5O2/c1-14-23-17-7-6-15(12-19(17)24-14)13-20(28)27-10-8-22(9-11-27)21(29)25-16-4-2-3-5-18(16)26-22/h2-7,12,26H,8-11,13H2,1H3,(H,23,24)(H,25,29)
• InChIKey: NGEMSRXVUPYYHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.499556
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3540781
• LogD (pH = 7.4): 1.0802921
• Log P: 1.1105736
• 摩尔折射率: 112.3909 cm^3
• 极化性: 42.81553 Å^3
• 极化表面积: 90.12 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: 1.78
• LOG S: -3.56
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 2