N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-acetamido-2-methylpropanamide

• ChemBase编号: 710307
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n1c(N2C[C@H](NC(=O)C(NC(=O)C)(C)C)[C@H](C2)CCC)ccnc1N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C(NC(=O)C)(C)C)c1ccnc(n1)N
• InChI: InChI=1S/C17H28N6O2/c1-5-6-12-9-23(14-7-8-19-16(18)21-14)10-13(12)20-15(25)17(3,4)22-11(2)24/h7-8,12-13H,5-6,9-10H2,1-4H3,(H,20,25)(H,22,24)(H2,18,19,21)/t12-,13-/m0/s1
• InChIKey: LJPICMQZTJUKEQ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-acetamido-2-methylpropanamide
• IUPAC传统名: N-[(3R,4S)-1-(2-aminopyrimidin-4-yl)-4-propylpyrrolidin-3-yl]-2-acetamido-2-methylpropanamide
• 别名: N~2~-acetyl-N~1~-[(3R*,4S*)-1-(2-amino-4-pyrimidinyl)-4-propyl-3-pyrrolidinyl]-2-methylalaninamide

理论计算性质

JChem

• Acid pKa: 12.416462
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.47496074
• LogD (pH = 7.4): 0.5951005
• Log P: 0.83686936
• 摩尔折射率: 97.7001 cm^3
• 极化性: 36.478848 Å^3
• 极化表面积: 113.24 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: 4
• 质子供体: 3
• Log P: 1.55
• LOG S: -3.06
• 极化表面积: 113.24 Å^2
• 可自由旋转的化学键: 6