(3aR,4aS,8aR,9aR)-3-{[benzyl(2-hydroxyethyl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 181637
• 分子式: C24H33NO3
• 平均质量: 383.52372
• 单一同位素质量: 383.24604392
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C)Cc1ccccc1
• InChI: InChI=1S/C24H33NO3/c1-17-7-6-10-24(2)14-22-19(13-21(17)24)20(23(27)28-22)16-25(11-12-26)15-18-8-4-3-5-9-18/h3-5,8-9,19-22,26H,1,6-7,10-16H2,2H3/t19-,20?,21+,22-,24-/m1/s1
• InChIKey: CCZWGDIGLXBWNJ-OSPMWZJKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aS,8aR,9aR)-3-{[benzyl(2-hydroxyethyl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,4aS,8aR,9aR)-3-{[benzyl(2-hydroxyethyl)amino]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164237547
• PubChem CID: 16395249

理论计算性质

• Acid pKa: 15.592567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47483703
• LogD (pH = 7.4): 2.0655231
• Log P: 3.678667
• 摩尔折射率: 110.8004 cm^3
• 极化性: 43.961826 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 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