(3aS,4aR,9aR)-3-{[4-(5-chloro-2-methylphenyl)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: 198939
• 分子式: C26H35ClN2O3
• 平均质量: 459.0207
• 单一同位素质量: 458.23362067
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1cc(Cl)ccc1C)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C26H35ClN2O3/c1-16-7-8-19(27)14-21(16)29-11-9-28(10-12-29)15-20-23-22(32-25(20)31)13-18-6-4-5-17(2)26(18,3)24(23)30/h6-8,14,17,20,22-24,30H,4-5,9-13,15H2,1-3H3/t17?,20?,22-,23-,24?,26-/m1/s1
• InChIKey: AQMMEIYJVYEMNA-YORRSBNPSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4aR,9aR)-3-{[4-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)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: 164254849
• PubChem CID: 16399293

理论计算性质

• Acid pKa: 14.307273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0050251
• LogD (pH = 7.4): 3.7286642
• Log P: 4.252814
• 摩尔折射率: 128.7793 cm^3
• 极化性: 49.84089 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