1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(4-acetylphenoxy)ethan-1-one

• ChemBase编号: 747625
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H23NO3/c1-13-3-4-16-10-20(11-17(16)9-13)19(22)12-23-18-7-5-15(6-8-18)14(2)21/h3,5-8,16-17H,4,9-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: DAKXTPJSSQCRPP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(4-acetylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(4-acetylphenoxy)ethanone
• 别名: 1-(4-{2-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.094566
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9342091
• LogD (pH = 7.4): 1.9342091
• Log P: 1.9342091
• 摩尔折射率: 89.9068 cm^3
• 极化性: 34.503746 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.03
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4