3-[11-methyl-9-(4-methylpent-3-en-1-yl)-2,4-dioxaspiro[5.5]undec-8-en-3-yl]pyridine

• ChemBase编号: 182324
• 分子式: C21H29NO2
• 平均质量: 327.46046
• 单一同位素质量: 327.21982917
• SMILES: [C@@]12(C(CC(=CC2)CCC=C(C)C)C)COC(OC1)c1cnccc1
• Canonical SMILES: CC(=CCCC1=CC[C@]2(C(C1)C)COC(OC2)c1cccnc1)C
• InChI: InChI=1S/C21H29NO2/c1-16(2)6-4-7-18-9-10-21(17(3)12-18)14-23-20(24-15-21)19-8-5-11-22-13-19/h5-6,8-9,11,13,17,20H,4,7,10,12,14-15H2,1-3H3/t17?,20?,21-
• InChIKey: LKOPHRVEIMMEIW-MKTFBSJZSA-N

名称和登记号

名称

• IUPAC标准名: 3-[11-methyl-9-(4-methylpent-3-en-1-yl)-2,4-dioxaspiro[5.5]undec-8-en-3-yl]pyridine
• IUPAC传统名: 3-[11-methyl-9-(4-methylpent-3-en-1-yl)-2,4-dioxaspiro[5.5]undec-8-en-3-yl]pyridine

登记号

• PubChem SID: 164238234
• PubChem CID: 2832849

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.432206
• LogD (pH = 7.4): 4.4680343
• Log P: 4.468516
• 摩尔折射率: 98.6556 cm^3
• 极化性: 38.343727 Å^3
• 极化表面积: 31.35 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