(3aS,4aR,9aR)-3-{[4-(4-fluorophenyl)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: 188146
• 分子式: C25H33FN2O3
• 平均质量: 428.5395232
• 单一同位素质量: 428.24752115
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc(cc1)F)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C25H33FN2O3/c1-16-4-3-5-17-14-21-22(23(29)25(16,17)2)20(24(30)31-21)15-27-10-12-28(13-11-27)19-8-6-18(26)7-9-19/h5-9,16,20-23,29H,3-4,10-15H2,1-2H3/t16?,20?,21-,22-,23?,25-/m1/s1
• InChIKey: CCINPNZGQSKDQW-JCERLOHISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4aR,9aR)-3-{[4-(4-fluorophenyl)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-fluorophenyl)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: 164244056
• PubChem CID: 16396986

理论计算性质

• Acid pKa: 14.307273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.042214
• LogD (pH = 7.4): 2.7627678
• Log P: 3.2780497
• 摩尔折射率: 119.1497 cm^3
• 极化性: 45.876778 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 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