6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 523223
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1[C@H]3C[C@H](NC3)C1)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1ccc([nH]c1=O)CN1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C19H22N6O2S/c1-11-7-25-10-14(23-19(25)28-11)5-21-17(26)16-3-2-12(22-18(16)27)8-24-9-13-4-15(24)6-20-13/h2-3,7,10,13,15,20H,4-6,8-9H2,1H3,(H,21,26)(H,22,27)/t13-,15-/m0/s1
• InChIKey: NHKCNOZIBDDLKO-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylmethyl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.41571
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6156769
• LogD (pH = 7.4): -2.9067883
• Log P: -0.8697976
• 摩尔折射率: 119.5214 cm^3
• 极化性: 40.515812 Å^3
• 极化表面积: 90.77 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: 3
• Log P: 0.1
• LOG S: -3.5
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 5