(2S,4S)-4-amino-N-ethyl-1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 568323
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c1(n2c(nc1c1ccc(cc1)C)scc2)CN1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1c(nc2n1ccs2)c1ccc(cc1)C)N
• InChI: InChI=1S/C20H25N5OS/c1-3-22-19(26)16-10-15(21)11-24(16)12-17-18(14-6-4-13(2)5-7-14)23-20-25(17)8-9-27-20/h4-9,15-16H,3,10-12,21H2,1-2H3,(H,22,26)/t15-,16-/m0/s1
• InChIKey: UPGYXUTUNCPCTN-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.425121
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2421763
• LogD (pH = 7.4): -0.12358025
• Log P: 1.8158448
• 摩尔折射率: 119.5518 cm^3
• 极化性: 42.947735 Å^3
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.86
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 5