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

• ChemBase编号: 560934
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCC(N1CCCC1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CCC(N1CCCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-16(24-12-4-5-13-24)8-9-19(26)25-14-10-21(11-15-25)20(27)22-17-6-2-3-7-18(17)23-21/h2-3,6-7,16,23H,4-5,8-15H2,1H3,(H,22,27)
• InChIKey: JZKMEKQFFIOWDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.72

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.974018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.330422
• LogD (pH = 7.4): -1.2589554
• Log P: 1.1064559
• 摩尔折射率: 109.161 cm^3
• 极化性: 40.838017 Å^3
• 极化表面积: 64.68 Å^2