(2S,4S)-4-amino-1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 326703
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: N1(C(=O)c2cc(c3c(n(nc3)C)C)on2)[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)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C17H24N6O3/c1-9(2)20-16(24)14-5-11(18)8-23(14)17(25)13-6-15(26-21-13)12-7-19-22(4)10(12)3/h6-7,9,11,14H,5,8,18H2,1-4H3,(H,20,24)/t11-,14-/m0/s1
• InChIKey: HJPYNNLXRWPOFP-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]carbonyl}-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.661966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.692167
• LogD (pH = 7.4): -2.4899962
• Log P: -0.7524441
• 摩尔折射率: 107.2992 cm^3
• 极化性: 37.228176 Å^3
• 极化表面积: 119.28 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: 6
• 质子供体: 2
• Log P: -2.49
• LOG S: -1.01
• 极化表面积: 119.28 Å^2
• 可自由旋转的化学键: 4