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

• ChemBase编号: 188098
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)c1cnccc1)C)COC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)c1cccnc1)C
• InChI: InChI=1S/C21H30N2O3/c1-13(2)23-20(24)26-12-21-11-25-19(17-7-6-8-22-10-17)18(16(21)5)14(3)9-15(21)4/h6-10,13,15-16,18-19H,11-12H2,1-5H3,(H,23,24)/t15?,16-,18?,19?,21-/m1/s1
• InChIKey: BPMYDYKKXHFZDO-NRROGJQQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244008
• PubChem CID: 16396970

理论计算性质

• Acid pKa: 15.249144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8528926
• LogD (pH = 7.4): 2.9088438
• Log P: 2.9096181
• 摩尔折射率: 101.5833 cm^3
• 极化性: 39.78235 Å^3
• 极化表面积: 60.45 Å^2
• 可自由旋转的化学键: 5
• 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