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

• ChemBase编号: 826117
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C1Cc3c(CC1)cccc3)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H25N3O/c26-21-22(24-20-8-4-3-7-19(20)23-21)11-13-25(14-12-22)18-10-9-16-5-1-2-6-17(16)15-18/h1-8,18,24H,9-15H2,(H,23,26)
• InChIKey: CGHMOOSSNJJFIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973854
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1426322
• LogD (pH = 7.4): 1.256556
• Log P: 3.197375
• 摩尔折射率: 106.995 cm^3
• 极化性: 39.871727 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.88
• LOG S: -5.05
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1