(2H3)methyl 6-[4-(2H3)methoxy-3-[(3R,5S,7s)-adamantan-1-yl]phenyl]naphthalene-2-carboxylate

• ChemBase编号: 159541
• 分子式: C29H30O3
• 平均质量: 426.5467
• 单一同位素质量: 426.21949482
• SMILES: C12(C[C@H]3C[C@@H](C1)C[C@H](C2)C3)c1cc(ccc1OC)c1ccc2c(c1)ccc(c2)C(=O)OC
• Canonical SMILES: COc1ccc(cc1C12C[C@@H]3C[C@@H](C2)C[C@H](C1)C3)c1ccc2c(c1)ccc(c2)C(=O)OC
• InChI: InChI=1S/C29H30O3/c1-31-27-8-7-24(14-26(27)29-15-18-9-19(16-29)11-20(10-18)17-29)22-3-4-23-13-25(28(30)32-2)6-5-21(23)12-22/h3-8,12-14,18-20H,9-11,15-17H2,1-2H3/t18-,19+,20-,29?
• InChIKey: PGXNMQBGOVUZNC-VIBOSYLXSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)methyl 6-[4-(^2H₃)methoxy-3-[(3R,5S,7s)-adamantan-1-yl]phenyl]naphthalene-2-carboxylate
• IUPAC传统名: (^2H₃)methyl 6-[4-(^2H₃)methoxy-3-[(3R,5S,7s)-adamantan-1-yl]phenyl]naphthalene-2-carboxylate
• 别名: Methyl 6-[3-(1-Adamantyl)-4-methoxyphenyl]-2-naphthalenecarboxylate-d6; 6-(4-Methoxy-3-tricyclo[3.3.1.13,7]dec-1-ylphenyl)-2-naphthalenecarboxylic Acid Methyl Ester-d6; Adapalene-d6 Methyl Ester

登记号

• PubChem SID: 162253676
• PubChem CID: 71313024

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.8043957
• LogD (pH = 7.4): 6.8043957
• Log P: 6.8043957
• 摩尔折射率: 126.841 cm^3
• 极化性: 51.975903 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Hot Ethyl Acetate; Hot Tetrahydrofuran
• 外观: White Solid

详细说明

Toronto Research Chemicals - A225012

Labelled Adapalene intermediate, an ester of labelled Adapalene.

参考文献

• Charpentier, B., et al.: J. Med. Chem., 38, 4993 (1995)