(2S,4S)-4-amino-1-[2-(4-cyclopropaneamidophenyl)acetyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 708708
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)Cc2ccc(NC(=O)C3CC3)cc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1ccc(cc1)NC(=O)C1CC1)N
• InChI: InChI=1S/C18H24N4O3/c1-20-18(25)15-9-13(19)10-22(15)16(23)8-11-2-6-14(7-3-11)21-17(24)12-4-5-12/h2-3,6-7,12-13,15H,4-5,8-10,19H2,1H3,(H,20,25)(H,21,24)/t13-,15-/m0/s1
• InChIKey: QCNNJGRSXOKQNY-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(4-cyclopropaneamidophenyl)acetyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(4-cyclopropaneamidophenyl)acetyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-({4-[(cyclopropylcarbonyl)amino]phenyl}acetyl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.006286
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.41291
• LogD (pH = 7.4): -2.2111158
• Log P: -0.47319868
• 摩尔折射率: 94.3086 cm^3
• 极化性: 36.129726 Å^3
• 极化表面积: 104.53 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: 4
• 质子供体: 3
• Log P: -1.09
• LOG S: -2.09
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5