4-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 374561
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)cc(=O)[nH]c(c1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C19H20N2O5/c1-11-6-13(8-18(23)20-11)19(24)21-5-4-14(15(22)9-21)12-2-3-16-17(7-12)26-10-25-16/h2-3,6-8,14-15,22H,4-5,9-10H2,1H3,(H,20,23)/t14-,15+/m0/s1
• InChIKey: RZSLYMDWWWUIFQ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19186811
• LogD (pH = 7.4): 0.19176644
• Log P: 0.1918708
• 摩尔折射率: 95.3162 cm^3
• 极化性: 36.036205 Å^3
• 极化表面积: 88.1 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: 0.14
• LOG S: -3.23
• 极化表面积: 91.86 Å^2
• 可自由旋转的化学键: 2