N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 718577
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(nc2n(c1)ccs2)C(=O)N[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N[C@H]1COC[C@@H]1N1CCCC1
• InChI: InChI=1S/C14H18N4O2S/c19-13(10-7-18-5-6-21-14(18)16-10)15-11-8-20-9-12(11)17-3-1-2-4-17/h5-7,11-12H,1-4,8-9H2,(H,15,19)/t11-,12-/m0/s1
• InChIKey: HUNLODVNMDUBGA-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[(3R*,4R*)-4-(1-pyrrolidinyl)tetrahydro-3-furanyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.305197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5836071
• LogD (pH = 7.4): 0.11603312
• Log P: 0.5788931
• 摩尔折射率: 91.0905 cm^3
• 极化性: 30.378878 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.64
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3