(3aS,4aR,9aR)-4-hydroxy-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 188211
• 分子式: C24H33NO4
• 平均质量: 399.52312
• 单一同位素质量: 399.24095854
• SMILES: [C@@H]12C([C@]3(C(=CCCC3C)C[C@H]2OC(=O)C1CNCCc1c(OC)cccc1)C)O
• Canonical SMILES: COc1ccccc1CCNCC1C(=O)O[C@H]2[C@@H]1C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C24H33NO4/c1-15-7-6-9-17-13-20-21(22(26)24(15,17)2)18(23(27)29-20)14-25-12-11-16-8-4-5-10-19(16)28-3/h4-5,8-10,15,18,20-22,25-26H,6-7,11-14H2,1-3H3/t15?,18?,20-,21-,22?,24-/m1/s1
• InChIKey: XTTGKVUTQFWVDF-JIZBKATASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4aR,9aR)-4-hydroxy-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aS,4aR,9aR)-4-hydroxy-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-4a,5-dimethyl-3H,3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164244121
• PubChem CID: 16397006

理论计算性质

• Acid pKa: 14.30729
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.25375187
• LogD (pH = 7.4): 1.0362519
• Log P: 2.869523
• 摩尔折射率: 112.9208 cm^3
• 极化性: 44.55857 Å^3
• 极化表面积: 67.79 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