6-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-ylmethyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 707225
• 分子式: C20H24N6O2S
• 平均质量: 412.50856
• 单一同位素质量: 412.16814504
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1[C@H]3[C@@H](CC1)CNC3)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1ccc([nH]c1=O)CN1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C20H24N6O2S/c1-12-9-26-11-15(24-20(26)29-12)7-22-18(27)16-3-2-14(23-19(16)28)10-25-5-4-13-6-21-8-17(13)25/h2-3,9,11,13,17,21H,4-8,10H2,1H3,(H,22,27)(H,23,28)/t13-,17+/m0/s1
• InChIKey: WQWPPDKYUUYVJT-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-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-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-ylmethyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-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: 10.081761
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7433274
• LogD (pH = 7.4): -3.2291615
• Log P: -1.0423768
• 摩尔折射率: 124.505 cm^3
• 极化性: 42.349735 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: 0.32
• LOG S: -3.79
• 极化表面积: 94.53 Å^2
• 可自由旋转的化学键: 5