N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 326766
• 分子式: C24H31N5O2S
• 平均质量: 453.60024
• 单一同位素质量: 453.21984626
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1C3CC(C1)(CC(C3)(C)C)C)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1ccc([nH]c1=O)CN1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C24H31N5O2S/c1-15-10-28-12-17(27-22(28)32-15)9-25-20(30)19-6-5-16(26-21(19)31)11-29-14-24(4)8-18(29)7-23(2,3)13-24/h5-6,10,12,18H,7-9,11,13-14H2,1-4H3,(H,25,30)(H,26,31)
• InChIKey: QIIFUXYUQAVNGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-6-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-1H-pyridine-3-carboxamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.230256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.84739447
• LogD (pH = 7.4): 0.77549607
• Log P: 2.1150777
• 摩尔折射率: 139.1042 cm^3
• 极化性: 48.164936 Å^3
• 极化表面积: 78.74 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: 5
• 质子供体: 2
• Log P: 2.91
• LOG S: -5.67
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5