2-amino-4-ethyl-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 429082
• 分子式: C11H17N3O4S2
• 平均质量: 319.40038
• 单一同位素质量: 319.06604804
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2c(nc(s2)N)CC)[C@@H](C1)OC
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1sc(nc1CC)N
• InChI: InChI=1S/C11H17N3O4S2/c1-3-6-9(19-11(12)14-6)10(15)13-7-4-20(16,17)5-8(7)18-2/h7-8H,3-5H2,1-2H3,(H2,12,14)(H,13,15)/t7-,8-/m1/s1
• InChIKey: YJCQBFBRZVITPN-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.417795
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7431503
• LogD (pH = 7.4): -0.74108654
• Log P: -0.74106014
• 摩尔折射率: 74.4034 cm^3
• 极化性: 29.25943 Å^3
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -1.94
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 4