1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 489292
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: N1(C(=O)CCc2c(ncs2)C)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCc1scnc1C
• InChI: InChI=1S/C14H22N2O3S/c1-3-14(19)6-7-16(8-12(14)17)13(18)5-4-11-10(2)15-9-20-11/h9,12,17,19H,3-8H2,1-2H3/t12-,14-/m1/s1
• InChIKey: UYVIHFAQNFSODX-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: (3R*,4R*)-4-ethyl-1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04910522
• LogD (pH = 7.4): 0.04943398
• Log P: 0.049438633
• 摩尔折射率: 77.3038 cm^3
• 极化性: 30.062105 Å^3
• 极化表面积: 73.66 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: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.78
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4