(2S,4S)-4-amino-N,N-diethyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 750115
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1ccc(c2nc[nH]n2)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1)c1n[nH]cn1)N)CC
• InChI: InChI=1S/C18H24N6O2/c1-3-23(4-2)18(26)15-9-14(19)10-24(15)17(25)13-7-5-12(6-8-13)16-20-11-21-22-16/h5-8,11,14-15H,3-4,9-10,19H2,1-2H3,(H,20,21,22)/t14-,15-/m0/s1
• InChIKey: SWLRNMMLFSMHMU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.619438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6265583
• LogD (pH = 7.4): -1.2948918
• Log P: -0.06134355
• 摩尔折射率: 110.6615 cm^3
• 极化性: 37.95059 Å^3
• 极化表面积: 108.21 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: 2
• Log P: -0.46
• LOG S: -2.72
• 极化表面积: 108.21 Å^2
• 可自由旋转的化学键: 5