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

• ChemBase编号: 454477
• 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)C1CN(CC1)C(C)C)CC2
• Canonical SMILES: O=C(C1CCN(C1)C(C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H28N4O2/c1-14(2)24-10-7-15(13-24)18(25)23-11-8-20(9-12-23)19(26)21-16-5-3-4-6-17(16)22-20/h3-6,14-15,22H,7-13H2,1-2H3,(H,21,26)
• InChIKey: VSZDKZBMIITUNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.973953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5812943
• LogD (pH = 7.4): -1.4227434
• Log P: 0.83825856
• 摩尔折射率: 104.4565 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.34
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2