3-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 397588
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(CCC(=O)Nc1nccs1)CC2
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C18H21N5O2S/c24-15(21-17-19-8-12-26-17)5-9-23-10-6-18(7-11-23)16(25)20-13-3-1-2-4-14(13)22-18/h1-4,8,12,22H,5-7,9-11H2,(H,20,25)(H,19,21,24)
• InChIKey: NYDHCCAAQAWMHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-(3'-oxo-3',4'-dihydro-1H,1'H-spiro[piperidine-4,2'-quinoxalin]-1-yl)-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.767489
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4920756
• LogD (pH = 7.4): 0.28180194
• Log P: 1.1323574
• 摩尔折射率: 103.7896 cm^3
• 极化性: 37.925648 Å^3
• 极化表面积: 86.36 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: 4
• 质子供体: 3
• Log P: 2.16
• LOG S: -3.75
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 4