(3aS,4aR,9aR)-3-{[4-(2-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: 197024
• 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(c2c(F)cccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccccc1F)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C25H33FN2O3/c1-16-6-5-7-17-14-21-22(23(29)25(16,17)2)18(24(30)31-21)15-27-10-12-28(13-11-27)20-9-4-3-8-19(20)26/h3-4,7-9,16,18,21-23,29H,5-6,10-15H2,1-2H3/t16?,18?,21-,22-,23?,25-/m1/s1
• InChIKey: DLPGSFRECXFFPX-FAWLYEFKSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4aR,9aR)-3-{[4-(2-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-(2-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: 164252934
• PubChem CID: 16398892

理论计算性质

• Acid pKa: 14.307273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3711362
• LogD (pH = 7.4): 2.9707692
• Log P: 3.2780497
• 摩尔折射率: 119.1497 cm^3
• 极化性: 45.87806 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