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

• ChemBase编号: 215160
• 分子式: C19H27NO
• 平均质量: 285.42378
• 单一同位素质量: 285.20926449
• SMILES: O1C([C@H]2C[C@@H](C1(C)C)CC=C2C)c1ccc(N(C)C)cc1
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1C(OC2(C)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H27NO/c1-13-6-9-15-12-17(13)18(21-19(15,2)3)14-7-10-16(11-8-14)20(4)5/h6-8,10-11,15,17-18H,9,12H2,1-5H3/t15-,17-,18?/m1/s1
• InChIKey: IKRRUIHRPYXQEQ-KOFGWKMWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271070
• PubChem CID: 16396851

理论计算性质

• 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0807667
• LogD (pH = 7.4): 4.1555376
• Log P: 4.1565795
• 摩尔折射率: 90.0635 cm^3

分子性质

产品相关信息

• 简要说明: Tautomers (2:1)
• 分类: Derivatives & analogs of Natural Compounds