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

• ChemBase编号: 464885
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)C(CC)(C)C)CC2)CCN1CCCC1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)Nc1ccccc1N(C2=O)CCN1CCCC1)(C)C
• InChI: InChI=1S/C24H36N4O2/c1-4-23(2,3)21(29)27-15-11-24(12-16-27)22(30)28(18-17-26-13-7-8-14-26)20-10-6-5-9-19(20)25-24/h5-6,9-10,25H,4,7-8,11-18H2,1-3H3
• InChIKey: COWSHAGUPYLTSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.403204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22097902
• LogD (pH = 7.4): 1.5530504
• Log P: 2.3995242
• 摩尔折射率: 121.2972 cm^3
• 极化性: 46.360607 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.87
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 5