(3aS,4aR,9aR)-3-{[4-(furan-2-carbonyl)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: 200581
• 分子式: C24H32N2O5
• 平均质量: 428.52128
• 单一同位素质量: 428.23112213
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(=O)c1ccco1)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C24H32N2O5/c1-15-5-3-6-16-13-19-20(21(27)24(15,16)2)17(23(29)31-19)14-25-8-10-26(11-9-25)22(28)18-7-4-12-30-18/h4,6-7,12,15,17,19-21,27H,3,5,8-11,13-14H2,1-2H3/t15?,17?,19-,20-,21?,24-/m1/s1
• InChIKey: KJPDWMMNIXDJJC-PFYONGKWSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,4aR,9aR)-3-{[4-(furan-2-carbonyl)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-(furan-2-carbonyl)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: 164256491
• PubChem CID: 16399665

理论计算性质

• Log P: 1.385543
• 摩尔折射率: 115.7674 cm^3
• 极化性: 44.815956 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.307273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22227558
• LogD (pH = 7.4): 1.3168083

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds