1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-phenylbutane-1,2-dione

• ChemBase编号: 469910
• 分子式: C16H21NO4
• 平均质量: 291.34224
• 单一同位素质量: 291.14705816
• SMILES: N1(C(=O)C(=O)CCc2ccccc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(C(=O)CCc1ccccc1)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H21NO4/c1-16(21)9-10-17(11-14(16)19)15(20)13(18)8-7-12-5-3-2-4-6-12/h2-6,14,19,21H,7-11H2,1H3/t14-,16+/m0/s1
• InChIKey: JZMCNEHISPPFGB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-phenylbutane-1,2-dione
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-phenylbutane-1,2-dione
• 别名: 1-[(3S*,4R*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-1-oxo-4-phenylbutan-2-one

理论计算性质

JChem

• Acid pKa: 13.465987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8935335
• LogD (pH = 7.4): 0.8935332
• Log P: 0.8935335
• 摩尔折射率: 78.3878 cm^3
• 极化性: 30.555428 Å^3
• 极化表面积: 77.84 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: 0.19
• LOG S: -1.49
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4