N-[(3R,5S)-5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 556754
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)[C@H]2NC[C@@H](C2)NC(=O)Cc2ccc(cc2)OC)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: COc1ccc(cc1)CC(=O)N[C@H]1CN[C@@H](C1)C(=O)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C22H29N3O3/c1-28-19-8-6-15(7-9-19)10-21(26)24-18-11-20(23-12-18)22(27)25-13-16-4-2-3-5-17(16)14-25/h2-3,6-9,16-18,20,23H,4-5,10-14H2,1H3,(H,24,26)/t16-,17+,18-,20+/m1/s1
• InChIKey: ZBXKUHBDBOLNSB-RMJJICAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-[(3R,5S)-5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
• 别名: N-{(3R,5S)-5-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]pyrrolidin-3-yl}-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.495104
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0555756
• LogD (pH = 7.4): -0.58556324
• Log P: 0.98343676
• 摩尔折射率: 108.2848 cm^3
• 极化性: 41.984386 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.41
• LOG S: -3.2
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5