(3aS,5aS,9bS)-3-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-5a,9-dimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

• ChemBase编号: 185624
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: C12=C(C(=O)C=C[C@@]2(CC[C@@H]2[C@@H]1OC(=O)C2CN1CCN(c2ccc(cc2)OC)CC1)C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)CC1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C
• InChI: InChI=1S/C26H32N2O4/c1-17-22(29)9-11-26(2)10-8-20-21(25(30)32-24(20)23(17)26)16-27-12-14-28(15-13-27)18-4-6-19(31-3)7-5-18/h4-7,9,11,20-21,24H,8,10,12-16H2,1-3H3/t20-,21?,24-,26-/m0/s1
• InChIKey: CHDIGQLUUHEUJK-WAZUDGCHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,5aS,9bS)-3-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-5a,9-dimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione
• IUPAC传统名: (3aS,5aS,9bS)-3-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-5a,9-dimethyl-3H,3aH,4H,5H,9bH-naphtho[1,2-b]furan-2,8-dione

登记号

• PubChem SID: 164241534
• PubChem CID: 16396351

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5766916
• LogD (pH = 7.4): 3.2309287
• Log P: 3.6097207
• 摩尔折射率: 125.3457 cm^3
• 极化性: 47.94199 Å^3
• 极化表面积: 59.08 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: Rare Derivatives of Natural Compounds