[(1S,5R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

• ChemBase编号: 185156
• 分子式: C22H31NO3
• 平均质量: 357.48644
• 单一同位素质量: 357.23039386
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)c1ccc(N(C)C)cc1)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@@]12COC([C@H](C2C)C(=CC1C)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H31NO3/c1-14-11-15(2)22(12-25-17(4)24)13-26-21(20(14)16(22)3)18-7-9-19(10-8-18)23(5)6/h7-11,15-16,20-21H,12-13H2,1-6H3/t15?,16?,20-,21?,22+/m0/s1
• InChIKey: UFMOTNAISQKEDK-OHLZKJTDSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,5R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate
• IUPAC传统名: [(1S,5R)-4-[4-(dimethylamino)phenyl]-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

登记号

• PubChem SID: 164241066
• PubChem CID: 44891292

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4959965
• LogD (pH = 7.4): 3.570779
• Log P: 3.571821
• 摩尔折射率: 105.428 cm^3
• 极化性: 40.686188 Å^3
• 极化表面积: 38.77 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

• 分类: Derivatives & analogs of Natural Compounds