(3aR,5S,8aR,9aR)-3-{[4-(2H-1,3-benzodioxol-5-yl)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: 183756
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)c1ccc3c(c1)OCO3)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C26H34N2O4/c1-17-4-3-7-26(2)14-24-19(13-21(17)26)20(25(29)32-24)15-27-8-10-28(11-9-27)18-5-6-22-23(12-18)31-16-30-22/h5-6,12-13,17,19-20,24H,3-4,7-11,14-16H2,1-2H3/t17-,19+,20?,24+,26+/m0/s1
• InChIKey: OAWPLEHDQOICEY-BVPXZTLRSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-3-{[4-(2H-1,3-benzodioxol-5-yl)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-(2H-1,3-benzodioxol-5-yl)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: 164239666
• PubChem CID: 16395785

理论计算性质

• Log P: 3.9478357
• 摩尔折射率: 123.2835 cm^3
• 极化性: 48.05798 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.394184
• LogD (pH = 7.4): 3.16584

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds