3-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}-1,3-oxazinan-2-one

• ChemBase编号: 759275
• 分子式: C20H26N2O5
• 平均质量: 374.43084
• 单一同位素质量: 374.18417194
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCN1C(=O)OCCC1
• Canonical SMILES: O=C1CCC(CN1CCN1CCCOC1=O)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N2O5/c1-20(12-15-3-4-16-17(11-15)27-14-26-16)6-5-18(23)22(13-20)9-8-21-7-2-10-25-19(21)24/h3-4,11H,2,5-10,12-14H2,1H3
• InChIKey: DNUPIGOPCAGQQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}-1,3-oxazinan-2-one
• IUPAC传统名: 3-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}-1,3-oxazinan-2-one
• 别名: 3-{2-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}-1,3-oxazinan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7864798
• LogD (pH = 7.4): 1.78648
• Log P: 1.78648
• 摩尔折射率: 97.8985 cm^3
• 极化性: 38.433697 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.86
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5