(2S)-1-{2-[(2-ethoxyphenyl)carbamoyl]acetyl}-N,N-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 550200
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)CC(=O)Nc2c(OCC)cccc2)[C@H](C(=O)N(C)C)CCC1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N1CCC[C@H]1C(=O)N(C)C
• InChI: InChI=1S/C18H25N3O4/c1-4-25-15-10-6-5-8-13(15)19-16(22)12-17(23)21-11-7-9-14(21)18(24)20(2)3/h5-6,8,10,14H,4,7,9,11-12H2,1-3H3,(H,19,22)/t14-/m0/s1
• InChIKey: FZGLATHSRUWUHF-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[(2-ethoxyphenyl)carbamoyl]acetyl}-N,N-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{2-[(2-ethoxyphenyl)carbamoyl]acetyl}-N,N-dimethylpyrrolidine-2-carboxamide
• 别名: (2S)-1-{3-[(2-ethoxyphenyl)amino]-3-oxopropanoyl}-N,N-dimethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.155857
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67887735
• LogD (pH = 7.4): 0.67887014
• Log P: 0.6788774
• 摩尔折射率: 95.079 cm^3
• 极化性: 36.027004 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.64
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6