7,10-dimethyl-3-(piperidin-1-ylmethyl)-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

• ChemBase编号: 188139
• 分子式: C20H31NO2
• 平均质量: 317.46564
• 单一同位素质量: 317.23547924
• SMILES: C1(C(=O)OC2C1CCC=C(CCC(=C2)C)C)CN1CCCCC1
• Canonical SMILES: CC1=CC2OC(=O)C(C2CCC=C(CC1)C)CN1CCCCC1
• InChI: InChI=1S/C20H31NO2/c1-15-7-6-8-17-18(14-21-11-4-3-5-12-21)20(22)23-19(17)13-16(2)10-9-15/h7,13,17-19H,3-6,8-12,14H2,1-2H3/b15-7+,16-13+
• InChIKey: BYFVAWVWHDPHGP-HLVCTGTRSA-N

名称和登记号

名称

• IUPAC标准名: 7,10-dimethyl-3-(piperidin-1-ylmethyl)-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one
• IUPAC传统名: 7,10-dimethyl-3-(piperidin-1-ylmethyl)-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-2-one

登记号

• PubChem SID: 164244049
• PubChem CID: 16396984

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.568189
• LogD (pH = 7.4): 1.8547337
• Log P: 3.9528534
• 摩尔折射率: 95.7865 cm^3
• 极化性: 37.196568 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