(2S,4R)-4-amino-N-ethyl-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 836464
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)C[C@H](C2)N)n2c(nc1C)scc2
• Canonical SMILES: Cc1nc2n(c1C(=O)N1C[C@@H](C[C@H]1C(=O)NCC)N)ccs2
• InChI: InChI=1S/C14H19N5O2S/c1-3-16-12(20)10-6-9(15)7-19(10)13(21)11-8(2)17-14-18(11)4-5-22-14/h4-5,9-10H,3,6-7,15H2,1-2H3,(H,16,20)/t9-,10+/m1/s1
• InChIKey: LVQPSORLCLQXDV-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.973111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.183135
• LogD (pH = 7.4): -2.9802518
• Log P: -1.2426865
• 摩尔折射率: 94.667 cm^3
• 极化性: 31.566872 Å^3
• 极化表面积: 92.73 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: 2
• Log P: 0.0
• LOG S: -2.85
• 极化表面积: 92.73 Å^2
• 可自由旋转的化学键: 3