(3aR,4aS,8aR,9aR)-3-[(diethylamino)methyl]-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 190325
• 分子式: C19H31NO2
• 平均质量: 305.45494
• 单一同位素质量: 305.23547924
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN(CC)CC
• Canonical SMILES: CCN(CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C)CC
• InChI: InChI=1S/C19H31NO2/c1-5-20(6-2)12-15-14-10-16-13(3)8-7-9-19(16,4)11-17(14)22-18(15)21/h14-17H,3,5-12H2,1-2,4H3/t14-,15?,16+,17-,19-/m1/s1
• InChIKey: OBAKKTVMRMEPTM-IRMFEDLASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246235
• PubChem CID: 16397496

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.08028869
• LogD (pH = 7.4): 0.983403
• Log P: 3.3579118
• 摩尔折射率: 89.3927 cm^3
• 极化性: 35.591133 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 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