N-[(3S,4R)-1-[2-(2,4-dimethoxyphenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 525725
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)Cc2c(cc(cc2)OC)OC)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cc1ccc(cc1OC)OC
• InChI: InChI=1S/C19H28N2O4/c1-5-6-15-11-21(12-17(15)20-13(2)22)19(23)9-14-7-8-16(24-3)10-18(14)25-4/h7-8,10,15,17H,5-6,9,11-12H2,1-4H3,(H,20,22)/t15-,17-/m1/s1
• InChIKey: XWLHCVKJHGATCM-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(2,4-dimethoxyphenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(2,4-dimethoxyphenyl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(2,4-dimethoxyphenyl)acetyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.374923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2745866
• LogD (pH = 7.4): 1.2745867
• Log P: 1.2745867
• 摩尔折射率: 95.4862 cm^3
• 极化性: 37.32023 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.06
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7