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

• ChemBase编号: 183123
• 分子式: C26H31NO4
• 平均质量: 421.52864
• 单一同位素质量: 421.22530848
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)c1ccc(cc1)OC)C)COC(=O)Nc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1OC[C@@]2([C@H](C1C(=CC2C)C)C)COC(=O)Nc1ccccc1
• InChI: InChI=1S/C26H31NO4/c1-17-14-18(2)26(16-31-25(28)27-21-8-6-5-7-9-21)15-30-24(23(17)19(26)3)20-10-12-22(29-4)13-11-20/h5-14,18-19,23-24H,15-16H2,1-4H3,(H,27,28)/t18?,19-,23?,24?,26-/m1/s1
• InChIKey: OGCHLIHOPGTPPY-NBNFICKLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239033
• PubChem CID: 16395622

理论计算性质

• Acid pKa: 13.043506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.2138047
• LogD (pH = 7.4): 5.213804
• Log P: 5.2138047
• 摩尔折射率: 122.5944 cm^3
• 极化性: 47.256462 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 6
• 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