N-[(3R,4S)-1-(3-chloro-4-ethoxybenzoyl)-4-cyclopropylpyrrolidin-3-yl]acetamide

• ChemBase编号: 444182
• 分子式: C18H23ClN2O3
• 平均质量: 350.83982
• 单一同位素质量: 350.13972029
• SMILES: N1(C(=O)c2cc(c(cc2)OCC)Cl)C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• Canonical SMILES: CCOc1ccc(cc1Cl)C(=O)N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• InChI: InChI=1S/C18H23ClN2O3/c1-3-24-17-7-6-13(8-15(17)19)18(23)21-9-14(12-4-5-12)16(10-21)20-11(2)22/h6-8,12,14,16H,3-5,9-10H2,1-2H3,(H,20,22)/t14-,16+/m1/s1
• InChIKey: JDWRKQDIIIUXNY-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(3-chloro-4-ethoxybenzoyl)-4-cyclopropylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-1-(3-chloro-4-ethoxybenzoyl)-4-cyclopropylpyrrolidin-3-yl]acetamide
• 别名: N-[(3R*,4S*)-1-(3-chloro-4-ethoxybenzoyl)-4-cyclopropyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.427341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7916695
• LogD (pH = 7.4): 1.7916696
• Log P: 1.7916697
• 摩尔折射率: 92.6704 cm^3
• 极化性: 35.77497 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.41
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5