(2S,4S)-4-amino-1-(5-chloropyridine-2-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 586629
• 分子式: C15H21ClN4O2
• 平均质量: 324.80584
• 单一同位素质量: 324.13530361
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1ncc(cc1)Cl
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cn1)Cl)N)CC
• InChI: InChI=1S/C15H21ClN4O2/c1-3-19(4-2)15(22)13-7-11(17)9-20(13)14(21)12-6-5-10(16)8-18-12/h5-6,8,11,13H,3-4,7,9,17H2,1-2H3/t11-,13-/m0/s1
• InChIKey: NMQFYNGLVCGDFS-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(5-chloropyridine-2-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(5-chloropyridine-2-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(5-chloropyridin-2-yl)carbonyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.391867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.700991
• LogD (pH = 7.4): -1.4989036
• Log P: 0.2386439
• 摩尔折射率: 84.6648 cm^3
• 极化性: 32.78579 Å^3
• 极化表面积: 79.53 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: -0.25
• LOG S: -2.67
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4