(3aR,5S,8aR,9aR)-3-{[benzyl(2-hydroxyethyl)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: 195971
• 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=C1[C@@](C2)(CCC[C@@H]1C)C)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](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/h3-5,8-9,13,17,19-20,22,26H,6-7,10-12,14-16H2,1-2H3/t17-,19+,20?,22+,24+/m0/s1
• InChIKey: OZOHJRMQAJVXAU-NXYJKZDISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-3-{[benzyl(2-hydroxyethyl)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-{[benzyl(2-hydroxyethyl)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: 164251881
• PubChem CID: 16398691

理论计算性质

• Acid pKa: 15.592568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39452744
• LogD (pH = 7.4): 1.9628932
• Log P: 3.6207335
• 摩尔折射率: 111.8729 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