2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 485673
• 分子式: C15H19NO5
• 平均质量: 293.31506
• 单一同位素质量: 293.12632271
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H19NO5/c1-15(19)4-5-16(8-13(15)17)14(18)7-10-2-3-11-12(6-10)21-9-20-11/h2-3,6,13,17,19H,4-5,7-9H2,1H3/t13-,15-/m0/s1
• InChIKey: HLCFBVGYHNVJTR-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
• 别名: (3S*,4S*)-1-(1,3-benzodioxol-5-ylacetyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21702136
• LogD (pH = 7.4): -0.2170217
• Log P: -0.21702133
• 摩尔折射率: 74.2077 cm^3
• 极化性: 29.307854 Å^3
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.86
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 2