(3aS,4aR,9aR)-3-{[4-(2,3-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 hydrochloride

• ChemBase编号: 188425
• 分子式: C27H39ClN2O3
• 平均质量: 475.06316
• 单一同位素质量: 474.2649208
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(c2c(c(ccc2)C)C)CC1.Cl
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cccc(c1C)C)C(O)[C@]1(C(=CCCC1C)C2)C.Cl
• InChI: InChI=1S/C27H38N2O3.ClH/c1-17-7-5-10-22(19(17)3)29-13-11-28(12-14-29)16-21-24-23(32-26(21)31)15-20-9-6-8-18(2)27(20,4)25(24)30;/h5,7,9-10,18,21,23-25,30H,6,8,11-16H2,1-4H3;1H/t18?,21?,23-,24-,25?,27-;/m1./s1
• InChIKey: JIZDYUCWNFIDPG-XPYODNKXSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4aR,9aR)-3-{[4-(2,3-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 hydrochloride
• IUPAC传统名: (3aS,4aR,9aR)-3-{[4-(2,3-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 hydrochloride

登记号

• PubChem SID: 164244335
• PubChem CID: 52993599

理论计算性质

• Acid pKa: 14.307273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.796284
• LogD (pH = 7.4): 3.5455284
• Log P: 4.1621904
• 摩尔折射率: 129.0157 cm^3
• 极化性: 49.743126 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

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds