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

• ChemBase编号: 553917
• 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(C(C(=O)Nc1nccs1)C)CC2
• Canonical SMILES: O=C(C(N1CCC2(CC1)Nc1ccccc1NC2=O)C)Nc1nccs1
• InChI: InChI=1S/C18H21N5O2S/c1-12(15(24)21-17-19-8-11-26-17)23-9-6-18(7-10-23)16(25)20-13-4-2-3-5-14(13)22-18/h2-5,8,11-12,22H,6-7,9-10H2,1H3,(H,20,25)(H,19,21,24)
• InChIKey: LQPYGGFIOLPTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{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: 2-{3'-oxo-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 2-(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: 10.580221
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6082764
• LogD (pH = 7.4): 1.4312259
• Log P: 1.4641088
• 摩尔折射率: 103.5841 cm^3
• 极化性: 37.92568 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.12
• LOG S: -2.86
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 3