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

• ChemBase编号: 483410
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCCN1CCCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CCCN1CCCC1
• InChI: InChI=1S/C20H28N4O2/c25-18(8-5-13-23-11-3-4-12-23)24-14-9-20(10-15-24)19(26)21-16-6-1-2-7-17(16)22-20/h1-2,6-7,22H,3-5,8-15H2,(H,21,26)
• InChIKey: DGJHFZIAHSYTNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.696627
• LogD (pH = 7.4): -1.4156284
• Log P: 0.68988085
• 摩尔折射率: 104.7422 cm^3
• 极化性: 38.997803 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.32
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4