2-[(3aS,6aS)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-octahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 316047
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]2N(Cc3nc([nH]c3)CCCC)CC[C@H]2C1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CC[C@@H]2[C@H]1CN(C2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C18H26N6OS/c1-2-3-4-16-20-7-13(21-16)9-23-6-5-12-8-24(10-15(12)23)18-22-14(11-26-18)17(19)25/h7,11-12,15H,2-6,8-10H2,1H3,(H2,19,25)(H,20,21)/t12-,15+/m0/s1
• InChIKey: AWMJFCYAKOMVJI-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aS,6aS)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-octahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(3aS,6aS)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(3aS,6aS)-1-[(2-butyl-1H-imidazol-4-yl)methyl]hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.238123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33615142
• LogD (pH = 7.4): 1.7765784
• Log P: 2.033673
• 摩尔折射率: 102.46 cm^3
• 极化性: 38.774677 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.66
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 7