(3aR,5S,8aR,9aR)-3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 190483
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(=O)c1ccco1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C24H32N2O4/c1-16-5-3-7-24(2)14-21-17(13-19(16)24)18(23(28)30-21)15-25-8-10-26(11-9-25)22(27)20-6-4-12-29-20/h4,6,12-13,16-18,21H,3,5,7-11,14-15H2,1-2H3/t16-,17+,18?,21+,24+/m0/s1
• InChIKey: MQSZZIBOTGMDJA-WAKXFIDASA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,5S,8aR,9aR)-3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164246393
• PubChem CID: 16397536

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0698394
• LogD (pH = 7.4): 2.4305692
• Log P: 2.5747974
• 摩尔折射率: 114.3507 cm^3
• 极化性: 44.17246 Å^3
• 极化表面积: 62.99 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: Rare Derivatives of Natural Compounds