(2S,4S)-1-acetyl-4-(3-cyanobenzamido)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 608566
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cc(C#N)ccc2)C1)C(=O)C
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N[C@H]1C[C@H](N(C1)C(=O)C)C(=O)N(CC)CC
• InChI: InChI=1S/C19H24N4O3/c1-4-22(5-2)19(26)17-10-16(12-23(17)13(3)24)21-18(25)15-8-6-7-14(9-15)11-20/h6-9,16-17H,4-5,10,12H2,1-3H3,(H,21,25)/t16-,17-/m0/s1
• InChIKey: JWYXZICGCOCZFT-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-acetyl-4-(3-cyanobenzamido)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-acetyl-4-(3-cyanobenzamido)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4S)-1-acetyl-4-[(3-cyanobenzoyl)amino]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.527553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14136392
• LogD (pH = 7.4): 0.14136408
• Log P: 0.14136411
• 摩尔折射率: 97.5543 cm^3
• 极化性: 36.968773 Å^3
• 极化表面积: 93.51 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: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.42
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 5