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

• ChemBase编号: 185293
• 分子式: C20H29NO2
• 平均质量: 315.44976
• 单一同位素质量: 315.21982917
• SMILES: [C@@]12(C([C@H](C(=CC1C)C)C(OC2)c1ccc(N(C)C)cc1)C)CO
• Canonical SMILES: OC[C@@]12COC([C@H](C2C)C(=CC1C)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C20H29NO2/c1-13-10-14(2)20(11-22)12-23-19(18(13)15(20)3)16-6-8-17(9-7-16)21(4)5/h6-10,14-15,18-19,22H,11-12H2,1-5H3/t14?,15?,18-,19?,20+/m0/s1
• InChIKey: ARHZHRUTGKCDRK-FLRZNGAOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241203
• PubChem CID: 16396246

理论计算性质

• Acid pKa: 15.012656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.054871
• LogD (pH = 7.4): 3.1296537
• Log P: 3.1306956
• 摩尔折射率: 96.2765 cm^3
• 极化性: 36.867058 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 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