2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 514784
• 分子式: C11H17N3O3S
• 平均质量: 271.33598
• 单一同位素质量: 271.09906242
• SMILES: c1(nc(cs1)C(=O)N)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1scc(n1)C(=O)N
• InChI: InChI=1S/C11H17N3O3S/c1-2-11(17)3-4-14(5-8(11)15)10-13-7(6-18-10)9(12)16/h6,8,15,17H,2-5H2,1H3,(H2,12,16)/t8-,11-/m1/s1
• InChIKey: OKKJOKGCJCQZRM-LDYMZIIASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.322752
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.0916859
• LogD (pH = 7.4): 0.09168665
• Log P: 0.09168705
• 摩尔折射率: 67.8583 cm^3
• 极化性: 25.633007 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.26
• LOG S: -1.41
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 3