(4R)-4-({[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}amino)-1,2-oxazolidin-3-one

• ChemBase编号: 197563
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN[C@H]1C(=O)NOC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN[C@@H]1CONC1=O)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C18H26N2O4/c1-10-4-3-5-18(2)7-15-11(6-13(10)18)12(17(22)24-15)8-19-14-9-23-20-16(14)21/h6,10-12,14-15,19H,3-5,7-9H2,1-2H3,(H,20,21)/t10-,11+,12?,14+,15+,18+/m0/s1
• InChIKey: PMHYYYFAXYIEIL-DQMFKWLWSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-({[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}amino)-1,2-oxazolidin-3-one
• IUPAC传统名: (4R)-4-({[(3aR,5S,8aR,9aR)-5,8a-dimethyl-2-oxo-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-3-yl]methyl}amino)-1,2-oxazolidin-3-one

登记号

• PubChem SID: 164253473
• PubChem CID: 16398993

理论计算性质

• Acid pKa: 3.9334962
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19434202
• LogD (pH = 7.4): 0.21726254
• Log P: 0.20254785
• 摩尔折射率: 87.6033 cm^3
• 极化性: 34.951916 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds