6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 500939
• 分子式: C20H23NO6
• 平均质量: 373.39972
• 单一同位素质量: 373.15253746
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23NO6/c1-20(2)9-13(22)8-18(27-20)19(24)21-6-5-14(15(23)10-21)12-3-4-16-17(7-12)26-11-25-16/h3-4,7-8,14-15,23H,5-6,9-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: JYNXEDDHKBKLJO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]carbonyl}-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 14.467575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0562559
• LogD (pH = 7.4): 1.0562567
• Log P: 1.0562567
• 摩尔折射率: 97.5266 cm^3
• 极化性: 37.688915 Å^3
• 极化表面积: 85.3 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: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.5
• 极化表面积: 85.3 Å^2
• 可自由旋转的化学键: 2