(2S,4S)-4-amino-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 441398
• 分子式: C13H21ClN6O2
• 平均质量: 328.79784
• 单一同位素质量: 328.14145162
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)CCc1nc(n[nH]1)Cl
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C(=O)CCc1[nH]nc(n1)Cl)N)C
• InChI: InChI=1S/C13H21ClN6O2/c1-7(2)16-12(22)9-5-8(15)6-20(9)11(21)4-3-10-17-13(14)19-18-10/h7-9H,3-6,15H2,1-2H3,(H,16,22)(H,17,18,19)/t8-,9-/m0/s1
• InChIKey: NQEWUUYJHDFFCW-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[3-(5-chloro-2H-1,2,4-triazol-3-yl)propanoyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[3-(3-chloro-1H-1,2,4-triazol-5-yl)propanoyl]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 8.308436
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8070943
• LogD (pH = 7.4): -2.5963469
• Log P: -1.8763504
• 摩尔折射率: 83.6003 cm^3
• 极化性: 31.856857 Å^3
• 极化表面积: 117.0 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: 5
• 质子供体: 3
• Log P: -0.59
• LOG S: -2.4
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 5