2-(2-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}phenoxy)-N,N-dimethylacetamide

• ChemBase编号: 546265
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(Cc2c(OCC(=O)N(C)C)cccc2)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)Cc1ccccc1OCC(=O)N(C)C
• InChI: InChI=1S/C20H28N2O2/c1-15-8-9-16-11-22(13-18(16)10-15)12-17-6-4-5-7-19(17)24-14-20(23)21(2)3/h4-8,16,18H,9-14H2,1-3H3/t16-,18+/m1/s1
• InChIKey: UEEABPZZIKQDKZ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]methyl}phenoxy)-N,N-dimethylacetamide
• IUPAC传统名: 2-(2-{[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]methyl}phenoxy)-N,N-dimethylacetamide
• 别名: N,N-dimethyl-2-(2-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.648508
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0970064
• LogD (pH = 7.4): 0.081284784
• Log P: 2.3179584
• 摩尔折射率: 98.0467 cm^3
• 极化性: 37.824512 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.67
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5