(2S,4S)-4-amino-1-[4-(diethylamino)benzoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 481455
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)c2ccc(N(CC)CC)cc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CCN(c1ccc(cc1)C(=O)N1C[C@H](C[C@H]1C(=O)NC)N)CC
• InChI: InChI=1S/C17H26N4O2/c1-4-20(5-2)14-8-6-12(7-9-14)17(23)21-11-13(18)10-15(21)16(22)19-3/h6-9,13,15H,4-5,10-11,18H2,1-3H3,(H,19,22)/t13-,15-/m0/s1
• InChIKey: RNEVDGROEDKRCK-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[4-(diethylamino)benzoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[4-(diethylamino)benzoyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[4-(diethylamino)benzoyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.220848
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6155758
• LogD (pH = 7.4): -1.3871359
• Log P: 0.3507891
• 摩尔折射率: 91.9208 cm^3
• 极化性: 34.72331 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.61
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5