N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-acetamido-2-methylpropanamide

• ChemBase编号: 476485
• 分子式: C15H27N3O3
• 平均质量: 297.39318
• 单一同位素质量: 297.20524174
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C(NC(=O)C)(C)C)C1)C(C)C)C(=O)C
• Canonical SMILES: CC(=O)NC(C(=O)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)C)(C)C
• InChI: InChI=1S/C15H27N3O3/c1-9(2)12-7-18(11(4)20)8-13(12)16-14(21)15(5,6)17-10(3)19/h9,12-13H,7-8H2,1-6H3,(H,16,21)(H,17,19)/t12-,13+/m1/s1
• InChIKey: LCHXDYOALDZAAZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-acetamido-2-methylpropanamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-isopropylpyrrolidin-3-yl]-2-acetamido-2-methylpropanamide
• 别名: N~2~-acetyl-N~1~-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-2-methylalaninamide

理论计算性质

JChem

• Acid pKa: 12.905836
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5057134
• LogD (pH = 7.4): -0.50571454
• Log P: -0.50571334
• 摩尔折射率: 79.7962 cm^3
• 极化性: 31.289324 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.8
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4