4-methyl-1-{3'-oxo-4'-propyl-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pentane-1,2-dione

• ChemBase编号: 829119
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCN(C(=O)C(=O)CC(C)C)CC2)CCC
• Canonical SMILES: CCCN1c2ccccc2NC2(C1=O)CCN(CC2)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C21H29N3O3/c1-4-11-24-17-8-6-5-7-16(17)22-21(20(24)27)9-12-23(13-10-21)19(26)18(25)14-15(2)3/h5-8,15,22H,4,9-14H2,1-3H3
• InChIKey: XQKIUMUXSPZNBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{3'-oxo-4'-propyl-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pentane-1,2-dione
• IUPAC传统名: 4-methyl-1-{3'-oxo-4'-propyl-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}pentane-1,2-dione
• 别名: 1-(4-methyl-2-oxopentanoyl)-4'-propyl-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 13.410281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3316507
• LogD (pH = 7.4): 2.3316503
• Log P: 2.3316507
• 摩尔折射率: 105.8288 cm^3
• 极化性: 40.11911 Å^3
• 极化表面积: 69.72 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: 2.25
• LOG S: -3.83
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5