N-(4,5-dihydro-1,3-thiazol-2-yl)-2-{5-[(N-methylacetamido)methyl]-1,2,3,6-tetrahydropyridin-1-yl}propanamide

• ChemBase编号: 584104
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: N(C(=O)C(N1CC(=CCC1)CN(C(=O)C)C)C)C1=NCCS1
• Canonical SMILES: O=C(C(N1CCC=C(C1)CN(C(=O)C)C)C)NC1=NCCS1
• InChI: InChI=1S/C15H24N4O2S/c1-11(14(21)17-15-16-6-8-22-15)19-7-4-5-13(10-19)9-18(3)12(2)20/h5,11H,4,6-10H2,1-3H3,(H,16,17,21)
• InChIKey: SDUUFBHJXITROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5-dihydro-1,3-thiazol-2-yl)-2-{5-[(N-methylacetamido)methyl]-1,2,3,6-tetrahydropyridin-1-yl}propanamide
• IUPAC传统名: N-(4,5-dihydro-1,3-thiazol-2-yl)-2-{3-[(N-methylacetamido)methyl]-5,6-dihydro-2H-pyridin-1-yl}propanamide
• 别名: 2-[5-{[acetyl(methyl)amino]methyl}-3,6-dihydropyridin-1(2H)-yl]-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 8.818209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84660465
• LogD (pH = 7.4): 0.091562964
• Log P: 0.14021349
• 摩尔折射率: 90.2213 cm^3
• 极化性: 34.433666 Å^3
• 极化表面积: 65.01 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: 1
• Log P: -0.14
• LOG S: -2.76
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5