(3S)-3-acetamido-N-[2-(2-methoxyphenoxy)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 489467
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(N1C[C@@H](NC(=O)C)CC1)Nc1c(Oc2c(OC)cccc2)cccc1
• Canonical SMILES: COc1ccccc1Oc1ccccc1NC(=O)N1CC[C@@H](C1)NC(=O)C
• InChI: InChI=1S/C20H23N3O4/c1-14(24)21-15-11-12-23(13-15)20(25)22-16-7-3-4-8-17(16)27-19-10-6-5-9-18(19)26-2/h3-10,15H,11-13H2,1-2H3,(H,21,24)(H,22,25)/t15-/m0/s1
• InChIKey: IRWMWNRFWFSLTC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-acetamido-N-[2-(2-methoxyphenoxy)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (3S)-3-acetamido-N-[2-(2-methoxyphenoxy)phenyl]pyrrolidine-1-carboxamide
• 别名: (3S)-3-(acetylamino)-N-[2-(2-methoxyphenoxy)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.7513895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6374431
• LogD (pH = 7.4): 1.637425
• Log P: 1.6374433
• 摩尔折射率: 102.0553 cm^3
• 极化性: 38.892796 Å^3
• 极化表面积: 79.9 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: 0.43
• LOG S: -2.26
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5