1-{3-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 676918
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: N1(C(=O)CCn2c(=O)cccc2)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C20H22N2O5/c23-16-12-22(20(25)7-10-21-8-2-1-3-19(21)24)9-6-15(16)14-4-5-17-18(11-14)27-13-26-17/h1-5,8,11,15-16,23H,6-7,9-10,12-13H2/t15-,16+/m0/s1
• InChIKey: CVFXPMWUWJOZPA-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.468349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49341622
• LogD (pH = 7.4): 0.49341628
• Log P: 0.4934163
• 摩尔折射率: 99.1786 cm^3
• 极化性: 37.869267 Å^3
• 极化表面积: 79.31 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.6
• 极化表面积: 81.0 Å^2
• 可自由旋转的化学键: 4