(3aR,5S,8aR,9aR)-3-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl](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: 203868
• 分子式: C24H33NO4
• 平均质量: 399.52312
• 单一同位素质量: 399.24095854
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN(CC(c1ccc(cc1)O)O)C
• Canonical SMILES: CN(CC(c1ccc(cc1)O)O)CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C24H33NO4/c1-15-5-4-10-24(2)12-22-18(11-20(15)24)19(23(28)29-22)13-25(3)14-21(27)16-6-8-17(26)9-7-16/h6-9,11,15,18-19,21-22,26-27H,4-5,10,12-14H2,1-3H3/t15-,18+,19?,21?,22+,24+/m0/s1
• InChIKey: UIYOCYWELGJUCX-ALKJBOSKSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-3-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl](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-({[2-hydroxy-2-(4-hydroxyphenyl)ethyl](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: 164259778
• PubChem CID: 16400977

理论计算性质

• Acid pKa: 9.575453
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23314473
• LogD (pH = 7.4): 1.8695583
• Log P: 3.0019996
• 摩尔折射率: 113.524 cm^3
• 极化性: 44.55755 Å^3
• 极化表面积: 70.0 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