N-[(3R,5S)-5-(2,5-dihydro-1H-pyrrole-1-carbonyl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 372334
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)([C@H]1NC[C@@H](C1)NC(=O)Cc1ccc(cc1)OC)N1CC=CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N[C@H]1CN[C@@H](C1)C(=O)N1CC=CC1
• InChI: InChI=1S/C18H23N3O3/c1-24-15-6-4-13(5-7-15)10-17(22)20-14-11-16(19-12-14)18(23)21-8-2-3-9-21/h2-7,14,16,19H,8-12H2,1H3,(H,20,22)/t14-,16+/m1/s1
• InChIKey: UACHBJYFONNWGF-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(2,5-dihydro-1H-pyrrole-1-carbonyl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-[(3R,5S)-5-(2,5-dihydropyrrole-1-carbonyl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
• 别名: N-[(3R,5S)-5-(2,5-dihydro-1H-pyrrol-1-ylcarbonyl)pyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.4084215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.898764
• LogD (pH = 7.4): -1.4282027
• Log P: 0.13989459
• 摩尔折射率: 91.6338 cm^3
• 极化性: 35.351536 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: 0.18
• LOG S: -3.07
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5