(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 182952
• 分子式: C25H39NO2
• 平均质量: 385.58266
• 单一同位素质量: 385.29807949
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CC3(CC1CC(C3)(C)C)C)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C25H39NO2/c1-16-7-6-8-25(5)12-21-18(9-20(16)25)19(22(27)28-21)13-26-15-24(4)11-17(26)10-23(2,3)14-24/h9,16-19,21H,6-8,10-15H2,1-5H3/t16-,17?,18+,19?,21+,24?,25+/m0/s1
• InChIKey: KOTBZCSHVIMQNP-WJYLASEYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-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)-5,8a-dimethyl-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164238862
• PubChem CID: 16395575

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3090997
• LogD (pH = 7.4): 1.8272899
• Log P: 4.797571
• 摩尔折射率: 113.543 cm^3
• 极化性: 45.189163 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 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