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

• ChemBase编号: 198664
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc(cc1)C(=O)C)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C27H36N2O4/c1-17-5-4-6-20-15-23-24(25(31)27(17,20)3)22(26(32)33-23)16-28-11-13-29(14-12-28)21-9-7-19(8-10-21)18(2)30/h6-10,17,22-25,31H,4-5,11-16H2,1-3H3/t17?,22?,23-,24-,25?,27-/m1/s1
• InChIKey: KSGJBVQUBIUZTG-IRMJFRDTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254574
• PubChem CID: 16399221

理论计算性质

• Acid pKa: 14.304872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1327966
• LogD (pH = 7.4): 2.5317311
• Log P: 2.6929953
• 摩尔折射率: 129.3361 cm^3
• 极化性: 49.94724 Å^3
• 极化表面积: 70.08 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: Derivatives & analogs of Natural Compounds