(3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 183539
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCCC1c1cccnc1)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C25H34N2O2/c1-17-7-5-10-25(2)14-23-19(13-21(17)25)20(24(28)29-23)16-27-12-4-3-9-22(27)18-8-6-11-26-15-18/h6,8,11,15,19-23H,1,3-5,7,9-10,12-14,16H2,2H3/t19-,20?,21+,22?,23-,25-/m1/s1
• InChIKey: BQQBCCCZBJNJIU-JJHKFMKJSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-{[2-(pyridin-3-yl)piperidin-1-yl]methyl}-octahydro-3H-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164239449
• PubChem CID: 16395733

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.89462173
• LogD (pH = 7.4): 2.518377
• Log P: 4.0612297
• 摩尔折射率: 114.1634 cm^3
• 极化性: 45.39912 Å^3
• 极化表面积: 42.43 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