N,N-dimethyl-4-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline

• ChemBase编号: 185084
• 分子式: C19H27NO
• 平均质量: 285.42378
• 单一同位素质量: 285.20926449
• SMILES: C1(=CC([C@@H]2C([C@H]1C(OC2)c1ccc(N(C)C)cc1)C)C)C
• Canonical SMILES: CC1=CC(C)[C@@H]2C([C@H]1C(OC2)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C19H27NO/c1-12-10-13(2)18-14(3)17(12)11-21-19(18)15-6-8-16(9-7-15)20(4)5/h6-10,12,14,17-19H,11H2,1-5H3/t12?,14?,17-,18+,19?/m1/s1
• InChIKey: YCEDBHNMTCHTON-JEFMWNAHSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline
• IUPAC传统名: N,N-dimethyl-4-[(1R,5R)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline

登记号

• PubChem SID: 164240994
• PubChem CID: 44891290

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9576411
• LogD (pH = 7.4): 4.032424
• Log P: 4.033466
• 摩尔折射率: 90.1037 cm^3
• 极化性: 34.429607 Å^3
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 2
• 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