(3aS,4aR,9aR)-4-hydroxy-3-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4a,5-dimethyl-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 195334
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C26H36N2O4/c1-17-5-4-6-18-15-22-23(24(29)26(17,18)2)21(25(30)32-22)16-27-11-13-28(14-12-27)19-7-9-20(31-3)10-8-19/h6-10,17,21-24,29H,4-5,11-16H2,1-3H3/t17?,21?,22-,23-,24?,26-/m1/s1
• InChIKey: UNYJANFBGVUIQP-YCQPFVFMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4aR,9aR)-4-hydroxy-3-{[4-(4-methoxyphenyl)piperazin-1-yl]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-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4a,5-dimethyl-3H,3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164251244
• PubChem CID: 16398560

理论计算性质

• Acid pKa: 14.307273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6787645
• LogD (pH = 7.4): 2.414569
• Log P: 2.9776764
• 摩尔折射率: 125.3965 cm^3
• 极化性: 48.73024 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 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