(3aS,4aR,9aR)-3-{[4-(2,5-dimethylphenyl)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: 200810
• 分子式: C27H38N2O3
• 平均质量: 438.60222
• 单一同位素质量: 438.28824309
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cc(C)ccc1C)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C27H38N2O3/c1-17-8-9-18(2)22(14-17)29-12-10-28(11-13-29)16-21-24-23(32-26(21)31)15-20-7-5-6-19(3)27(20,4)25(24)30/h7-9,14,19,21,23-25,30H,5-6,10-13,15-16H2,1-4H3/t19?,21?,23-,24-,25?,27-/m1/s1
• InChIKey: LSGWJALQGUMIRM-LRNIPPFPSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4aR,9aR)-3-{[4-(2,5-dimethylphenyl)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-(2,5-dimethylphenyl)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: 164256720
• PubChem CID: 16399719

理论计算性质

• Acid pKa: 14.307273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7977973
• LogD (pH = 7.4): 3.5467696
• Log P: 4.1621904
• 摩尔折射率: 129.0157 cm^3
• 极化性: 49.74289 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: Derivatives & analogs of Natural Compounds