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

• ChemBase编号: 181830
• 分子式: C24H35NO3
• 平均质量: 385.5396
• 单一同位素质量: 385.26169399
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)CCc1ccccc1)C)COC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)CCc1ccccc1)C
• InChI: InChI=1S/C24H35NO3/c1-16(2)25-23(26)28-15-24-14-27-21(12-11-20-9-7-6-8-10-20)22(19(24)5)17(3)13-18(24)4/h6-10,13,16,18-19,21-22H,11-12,14-15H2,1-5H3,(H,25,26)/t18?,19-,21?,22?,24-/m1/s1
• InChIKey: FCPKYEAPHJRRQX-PLIXUWJQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237740
• PubChem CID: 16395297

理论计算性质

• Acid pKa: 15.59619
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.8605204
• LogD (pH = 7.4): 4.8605204
• Log P: 4.8605204
• 摩尔折射率: 113.0962 cm^3
• 极化性: 44.2977 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds