2-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 780849
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C[C@@H](NC(=O)C)[C@@H](C1)CCC)CC(=O)NCc1ncccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)CC(=O)NCc1ccccn1
• InChI: InChI=1S/C17H26N4O2/c1-3-6-14-10-21(11-16(14)20-13(2)22)12-17(23)19-9-15-7-4-5-8-18-15/h4-5,7-8,14,16H,3,6,9-12H2,1-2H3,(H,19,23)(H,20,22)/t14-,16-/m1/s1
• InChIKey: QQPAVGPHVKCTCG-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[(3S*,4R*)-3-(acetylamino)-4-propyl-1-pyrrolidinyl]-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6565526
• LogD (pH = 7.4): -0.18372767
• Log P: 0.011684356
• 摩尔折射率: 88.3037 cm^3
• 极化性: 34.743816 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.855478

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.3
• LOG S: -1.79
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7