(2S,4S)-4-amino-N-(propan-2-yl)-1-[2-(pyridin-3-yloxy)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 487744
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)COc1cnccc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)COc1cccnc1
• InChI: InChI=1S/C15H22N4O3/c1-10(2)18-15(21)13-6-11(16)8-19(13)14(20)9-22-12-4-3-5-17-7-12/h3-5,7,10-11,13H,6,8-9,16H2,1-2H3,(H,18,21)/t11-,13-/m0/s1
• InChIKey: DQYAJJIGDFOGDG-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-(propan-2-yl)-1-[2-(pyridin-3-yloxy)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-[2-(pyridin-3-yloxy)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[(pyridin-3-yloxy)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.904991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.2577944
• LogD (pH = 7.4): -2.9912202
• Log P: -1.2524309
• 摩尔折射率: 80.2971 cm^3
• 极化性: 31.770721 Å^3
• 极化表面积: 97.55 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: 2
• Log P: -0.81
• LOG S: -2.05
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5