N-[(3S,4R)-1-(2-cyanobenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 536230
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C21H21N3O3/c1-14(25)23-20-13-24(21(26)18-6-4-3-5-16(18)11-22)12-19(20)15-7-9-17(27-2)10-8-15/h3-10,19-20H,12-13H2,1-2H3,(H,23,25)/t19-,20+/m0/s1
• InChIKey: WRMCVZJDQHLVEC-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(2-cyanobenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(2-cyanobenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(2-cyanobenzoyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.343556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5528553
• LogD (pH = 7.4): 1.5528553
• Log P: 1.5528554
• 摩尔折射率: 101.5862 cm^3
• 极化性: 38.63713 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.66
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 4