[(1S,5R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate

• ChemBase编号: 182078
• 分子式: C25H29NO3
• 平均质量: 391.50266
• 单一同位素质量: 391.21474379
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)c1ccccc1)C)COC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)OC[C@@]12COC([C@H](C2C)C(=CC1C)C)c1ccccc1
• InChI: InChI=1S/C25H29NO3/c1-17-14-18(2)25(16-29-24(27)26-21-12-8-5-9-13-21)15-28-23(22(17)19(25)3)20-10-6-4-7-11-20/h4-14,18-19,22-23H,15-16H2,1-3H3,(H,26,27)/t18?,19?,22-,23?,25-/m0/s1
• InChIKey: XPNCKFMJHYMAMG-XYUQNEMGSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,5R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate
• IUPAC传统名: [(1S,5R)-6,8,9-trimethyl-4-phenyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl N-phenylcarbamate

登记号

• PubChem SID: 164237988
• PubChem CID: 16395350

理论计算性质

• Acid pKa: 13.043506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.371476
• LogD (pH = 7.4): 5.371475
• Log P: 5.371476
• 摩尔折射率: 116.1312 cm^3
• 极化性: 44.748085 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: Derivatives & analogs of Natural Compounds