N-[(3R,4S)-1-(2-amino-2-methylpropyl)-4-propylpyrrolidin-3-yl]-2,2-dimethylpropanamide

• ChemBase编号: 729797
• 分子式: C16H33N3O
• 平均质量: 283.45272
• 单一同位素质量: 283.26236269
• SMILES: N1(C[C@H](NC(=O)C(C)(C)C)[C@H](C1)CCC)CC(N)(C)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C(C)(C)C)CC(N)(C)C
• InChI: InChI=1S/C16H33N3O/c1-7-8-12-9-19(11-16(5,6)17)10-13(12)18-14(20)15(2,3)4/h12-13H,7-11,17H2,1-6H3,(H,18,20)/t12-,13-/m0/s1
• InChIKey: SOSYTTDQUYJUIG-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-amino-2-methylpropyl)-4-propylpyrrolidin-3-yl]-2,2-dimethylpropanamide
• IUPAC传统名: N-[(3R,4S)-1-(2-amino-2-methylpropyl)-4-propylpyrrolidin-3-yl]-2,2-dimethylpropanamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-methylpropyl)-4-propyl-3-pyrrolidinyl]-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 16.201366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2908413
• LogD (pH = 7.4): -0.31040737
• Log P: 2.2283993
• 摩尔折射率: 84.2759 cm^3
• 极化性: 33.738937 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.94
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6