N-[(3S,4R)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 436812
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C17H18N4O3S/c1-10-3-4-15(24-10)12-7-21(8-13(12)18-11(2)22)16(23)14-9-20-5-6-25-17(20)19-14/h3-6,9,12-13H,7-8H2,1-2H3,(H,18,22)/t12-,13-/m1/s1
• InChIKey: VAGDXTGIOKZXCP-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.741677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4252336
• LogD (pH = 7.4): 0.42526492
• Log P: 0.42526534
• 摩尔折射率: 103.8176 cm^3
• 极化性: 34.679535 Å^3
• 极化表面积: 79.85 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: 1.61
• LOG S: -3.19
• 极化表面积: 79.85 Å^2
• 可自由旋转的化学键: 3