N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide

• ChemBase编号: 488312
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(N(Cc1c(OCC)cccc1)C1CC1)C1N(C(=O)CC)CCC1
• Canonical SMILES: CCOc1ccccc1CN(C(=O)C1CCCN1C(=O)CC)C1CC1
• InChI: InChI=1S/C20H28N2O3/c1-3-19(23)21-13-7-9-17(21)20(24)22(16-11-12-16)14-15-8-5-6-10-18(15)25-4-2/h5-6,8,10,16-17H,3-4,7,9,11-14H2,1-2H3
• InChIKey: YJJKJFIKWSKXBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(2-ethoxyphenyl)methyl]-1-propanoylpyrrolidine-2-carboxamide
• 别名: N-cyclopropyl-N-(2-ethoxybenzyl)-1-propionylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.950186
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2429206
• LogD (pH = 7.4): 2.2429206
• Log P: 2.2429206
• 摩尔折射率: 96.9083 cm^3
• 极化性: 37.74411 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.85
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7