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

• ChemBase编号: 183375
• 分子式: C22H33NO3
• 平均质量: 359.50232
• 单一同位素质量: 359.24604392
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1CC(C(=O)CC1C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CC(C)C(=O)CC1C)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C22H33NO3/c1-13-6-5-7-22(4)10-20-16(9-18(13)22)17(21(25)26-20)12-23-11-14(2)19(24)8-15(23)3/h14-18,20H,1,5-12H2,2-4H3/t14?,15?,16-,17?,18+,20-,22-/m1/s1
• InChIKey: MIVSQBNBIGTKAZ-FGHVTZICSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239285
• PubChem CID: 16395693

理论计算性质

• Acid pKa: 18.20223
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6337767
• LogD (pH = 7.4): 3.2545695
• Log P: 3.5868206
• 摩尔折射率: 101.3642 cm^3
• 极化性: 40.45505 Å^3
• 极化表面积: 46.61 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