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

• ChemBase编号: 203855
• 分子式: C25H35NO3
• 平均质量: 397.5503
• 单一同位素质量: 397.26169399
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN([C@H]([C@H](c1ccccc1)O)C)C
• Canonical SMILES: CN([C@H]([C@H](c1ccccc1)O)C)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C25H35NO3/c1-16-9-8-12-25(3)14-22-19(13-21(16)25)20(24(28)29-22)15-26(4)17(2)23(27)18-10-6-5-7-11-18/h5-7,10-11,13,16-17,19-20,22-23,27H,8-9,12,14-15H2,1-4H3/t16-,17-,19+,20?,22+,23+,25+/m0/s1
• InChIKey: JUVOJPIKDRDACF-GFCAIKOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259765
• PubChem CID: 16400970

理论计算性质

• Acid pKa: 13.881685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.81676525
• LogD (pH = 7.4): 2.3188937
• Log P: 4.0970755
• 摩尔折射率: 115.9619 cm^3
• 极化性: 45.803093 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 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