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

• ChemBase编号: 182433
• 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)NCCC
• Canonical SMILES: CCCNC(=O)OC[C@]12COC(C([C@@H]2C)C(=CC1C)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H36N2O3/c1-7-12-25-23(27)29-15-24-14-28-22(19-8-10-20(11-9-19)26(5)6)21(18(24)4)16(2)13-17(24)3/h8-11,13,17-18,21-22H,7,12,14-15H2,1-6H3,(H,25,27)/t17?,18-,21?,22?,24-/m1/s1
• InChIKey: VIRYKNHSXXWHME-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-propylcarbamate
• 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-propylcarbamate

登记号

• PubChem SID: 164238343
• PubChem CID: 16395444

理论计算性质

• Acid pKa: 15.939577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2654576
• LogD (pH = 7.4): 4.34024
• Log P: 4.341282
• 摩尔折射率: 118.274 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: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds