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

• ChemBase编号: 570631
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C19H20N4O2S/c1-12-3-5-14(6-4-12)15-9-23(10-16(15)20-13(2)24)18(25)17-11-22-7-8-26-19(22)21-17/h3-8,11,15-16H,9-10H2,1-2H3,(H,20,24)/t15-,16+/m0/s1
• InChIKey: HQSNEXZDBSWLAK-JKSUJKDBSA-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-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.211158
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5736755
• LogD (pH = 7.4): 1.5737066
• Log P: 1.5737071
• 摩尔折射率: 111.525 cm^3
• 极化性: 37.732185 Å^3
• 极化表面积: 66.71 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: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.98
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 3