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

• ChemBase编号: 432207
• 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)c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N2O5/c1-11-2-4-14(18(23)20-11)19(24)21-7-6-13(15(22)9-21)12-3-5-16-17(8-12)26-10-25-16/h2-5,8,13,15,22H,6-7,9-10H2,1H3,(H,20,23)/t13-,15+/m0/s1
• InChIKey: XDHXUHKEHSVSHG-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 3-{[(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: 10.751319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34405753
• LogD (pH = 7.4): 0.3438887
• Log P: 0.34406
• 摩尔折射率: 95.3913 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