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

• ChemBase编号: 365021
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: COc1cc(CC(=O)N2C[C@H]3[C@@H](C2)CC=C(C3)C)cc(c1OC)OC
• InChI: InChI=1S/C20H27NO4/c1-13-5-6-15-11-21(12-16(15)7-13)19(22)10-14-8-17(23-2)20(25-4)18(9-14)24-3/h5,8-9,15-16H,6-7,10-12H2,1-4H3/t15-,16+/m1/s1
• InChIKey: YFYWKUNLUIQZCS-CVEARBPZSA-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-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: (3aR*,7aS*)-5-methyl-2-[(3,4,5-trimethoxyphenyl)acetyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.220984
• LogD (pH = 7.4): 2.220984
• Log P: 2.220984
• 摩尔折射率: 97.6534 cm^3
• 极化性: 37.65071 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.43
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5