(2S,4S)-4-amino-1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 833818
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)c2c(c3n(ccn3)C)cccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C19H25N5O2/c1-12(2)22-18(25)16-10-13(20)11-24(16)19(26)15-7-5-4-6-14(15)17-21-8-9-23(17)3/h4-9,12-13,16H,10-11,20H2,1-3H3,(H,22,25)/t13-,16-/m0/s1
• InChIKey: LAMXNNPWLDHXEV-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-[2-(1-methylimidazol-2-yl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-isopropyl-1-[2-(1-methyl-1H-imidazol-2-yl)benzoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.302996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9991074
• LogD (pH = 7.4): -1.3190873
• Log P: 0.43248862
• 摩尔折射率: 110.1155 cm^3
• 极化性: 38.743862 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: -2.13
• LOG S: -1.28
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4