[(1R,9R)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-(propan-2-yl)carbamate

• ChemBase编号: 181677
• 分子式: C22H39NO3
• 平均质量: 365.54996
• 单一同位素质量: 365.29299411
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)CCCCCC)C)COC(=O)NC(C)C
• Canonical SMILES: CCCCCCC1OC[C@@]2([C@H](C1C(=CC2C)C)C)COC(=O)NC(C)C
• InChI: InChI=1S/C22H39NO3/c1-7-8-9-10-11-19-20-16(4)12-17(5)22(13-25-19,18(20)6)14-26-21(24)23-15(2)3/h12,15,17-20H,7-11,13-14H2,1-6H3,(H,23,24)/t17?,18-,19?,20?,22-/m1/s1
• InChIKey: ULKPKSITLDMDMJ-ZGMFOMRKSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,9R)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-(propan-2-yl)carbamate
• IUPAC传统名: [(1R,9R)-4-hexyl-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-isopropylcarbamate

登记号

• PubChem SID: 164237587
• PubChem CID: 16395260

理论计算性质

• Acid pKa: 15.566997
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0604224
• LogD (pH = 7.4): 5.0604224
• Log P: 5.0604224
• 摩尔折射率: 106.8042 cm^3
• 极化性: 42.14181 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds