(3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase编号: 188266
• 分子式: C21H33NO2
• 平均质量: 331.49222
• 单一同位素质量: 331.2511293
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)CC1C(=O)O[C@H]2[C@@H]1CC1=C(C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C21H33NO2/c1-14-6-9-22(10-7-14)13-17-16-11-18-15(2)5-4-8-21(18,3)12-19(16)24-20(17)23/h14,16-17,19H,4-13H2,1-3H3/t16-,17?,19-,21-/m1/s1
• InChIKey: BBDDLXJVGOEGNB-GHWSDNEESA-N

名称和登记号

名称

• IUPAC标准名: (3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC传统名: (3aR,8aR,9aR)-5,8a-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

登记号

• PubChem SID: 164244176
• PubChem CID: 16397025

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2665488
• LogD (pH = 7.4): 1.4507854
• Log P: 3.6800897
• 摩尔折射率: 97.392 cm^3
• 极化性: 38.54617 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