N-[(3R,4S)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidin-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 720036
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: N1(C(=O)c2ccc(cc2)Cl)C[C@@H]([C@H](C1)NC(=O)Cc1nonc1C)C1CC1
• Canonical SMILES: O=C(Cc1nonc1C)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN4O3/c1-11-16(23-27-22-11)8-18(25)21-17-10-24(9-15(17)12-2-3-12)19(26)13-4-6-14(20)7-5-13/h4-7,12,15,17H,2-3,8-10H2,1H3,(H,21,25)/t15-,17+/m1/s1
• InChIKey: UHDQLNMAIQJUMK-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidin-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidin-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidin-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.124606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5329385
• LogD (pH = 7.4): 1.5329385
• Log P: 1.5329386
• 摩尔折射率: 100.7706 cm^3
• 极化性: 37.92961 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.44
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5