4-{[(9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}phenyl N-cyclohexylcarbamate

• ChemBase编号: 183012
• 分子式: C25H35NO3
• 平均质量: 397.5503
• 单一同位素质量: 397.26169399
• SMILES: C1(=CC(C2[C@H](C1C(OC2)Cc1ccc(OC(=O)NC2CCCCC2)cc1)C)C)C
• Canonical SMILES: O=C(Oc1ccc(cc1)CC1OCC2[C@H](C1C(=CC2C)C)C)NC1CCCCC1
• InChI: InChI=1S/C25H35NO3/c1-16-13-17(2)24-18(3)22(16)15-28-23(24)14-19-9-11-21(12-10-19)29-25(27)26-20-7-5-4-6-8-20/h9-13,16,18,20,22-24H,4-8,14-15H2,1-3H3,(H,26,27)/t16?,18-,22?,23?,24?/m1/s1
• InChIKey: QBEHJKBNEATUNG-DICYDKIGSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}phenyl N-cyclohexylcarbamate
• IUPAC传统名: 4-{[(9R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]methyl}phenyl N-cyclohexylcarbamate

登记号

• PubChem SID: 164238922
• PubChem CID: 16395593

理论计算性质

• Acid pKa: 14.586079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.510745
• LogD (pH = 7.4): 5.510745
• Log P: 5.510745
• 摩尔折射率: 116.1501 cm^3
• 极化性: 45.38323 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Rare Derivatives of Natural Compounds