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

• ChemBase编号: 184178
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: [C@]12([C@H](C(C(=CC1C)C)C(OC2)c1ccc(N(C)C)cc1)C)COC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C24H36N2O3/c1-15(2)25-23(27)29-14-24-13-28-22(19-8-10-20(11-9-19)26(6)7)21(18(24)5)16(3)12-17(24)4/h8-12,15,17-18,21-22H,13-14H2,1-7H3,(H,25,27)/t17?,18-,21?,22?,24-/m1/s1
• InChIKey: MATUOSYEEAMWHP-WUGWLXGYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240088
• PubChem CID: 16395907

理论计算性质

• Acid pKa: 15.506188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.15951
• LogD (pH = 7.4): 4.2342925
• Log P: 4.2353344
• 摩尔折射率: 118.1688 cm^3
• 极化性: 45.504623 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 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