(3aR,5R,8aR,9aR)-4a-hydroxy-3-{[4-(hydroxydiphenylmethyl)piperazin-1-yl]methyl}-5-methoxy-5,8a-dimethyl-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 193490
• 分子式: C33H44N2O5
• 平均质量: 548.71286
• 单一同位素质量: 548.32502252
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1([C@@](C2)(CCC[C@]1(OC)C)C)O)CN1CCN(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: CO[C@]1(C)CCC[C@]2(C1(O)C[C@H]1[C@@H](C2)OC(=O)C1CN1CCN(CC1)C(c1ccccc1)(c1ccccc1)O)C
• InChI: InChI=1S/C33H44N2O5/c1-30-15-10-16-31(2,39-3)32(30,37)21-26-27(29(36)40-28(26)22-30)23-34-17-19-35(20-18-34)33(38,24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,26-28,37-38H,10,15-23H2,1-3H3/t26-,27?,28-,30-,31-,32?/m1/s1
• InChIKey: OJGQVUNCDWSLLG-IZQOOWEDSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5R,8aR,9aR)-4a-hydroxy-3-{[4-(hydroxydiphenylmethyl)piperazin-1-yl]methyl}-5-methoxy-5,8a-dimethyl-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,5R,8aR,9aR)-4a-hydroxy-3-{[4-(hydroxydiphenylmethyl)piperazin-1-yl]methyl}-5-methoxy-5,8a-dimethyl-octahydronaphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164249400
• PubChem CID: 16398113

理论计算性质

• Acid pKa: 11.833899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1848257
• LogD (pH = 7.4): 3.9358418
• Log P: 4.560571
• 摩尔折射率: 154.2612 cm^3
• 极化性: 61.414673 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds