3-(2-amino-1,3-thiazol-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one

• ChemBase编号: 641607
• 分子式: C13H21N3O2S
• 平均质量: 283.38974
• 单一同位素质量: 283.13544793
• SMILES: N1(C(=O)CCc2nc(sc2)N)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCc1csc(n1)N
• InChI: InChI=1S/C13H21N3O2S/c1-9-7-16(6-5-13(9,2)18)11(17)4-3-10-8-19-12(14)15-10/h8-9,18H,3-7H2,1-2H3,(H2,14,15)/t9-,13+/m1/s1
• InChIKey: RWAAGSJEZAQDDG-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]propan-1-one
• 别名: (3R*,4S*)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.712238
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.10084538
• LogD (pH = 7.4): 0.16113578
• Log P: 0.16196491
• 摩尔折射率: 75.3194 cm^3
• 极化性: 28.800943 Å^3
• 极化表面积: 79.45 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: 2
• Log P: 0.63
• LOG S: -1.8
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3