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

• ChemBase编号: 835286
• 分子式: C13H23N5O3S
• 平均质量: 329.41842
• 单一同位素质量: 329.15216062
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NC(C)C)C[C@@H](C1)N)c1c([nH]nc1C)C
• Canonical SMILES: N[C@H]1C[C@H](N(C1)S(=O)(=O)c1c(C)n[nH]c1C)C(=O)NC(C)C
• InChI: InChI=1S/C13H23N5O3S/c1-7(2)15-13(19)11-5-10(14)6-18(11)22(20,21)12-8(3)16-17-9(12)4/h7,10-11H,5-6,14H2,1-4H3,(H,15,19)(H,16,17)/t10-,11-/m0/s1
• InChIKey: XOQDKJHYUCQNCP-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.968429
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.2411
• LogD (pH = 7.4): -3.017883
• Log P: -1.4047655
• 摩尔折射率: 83.6705 cm^3
• 极化性: 32.775402 Å^3
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.14
• LOG S: -2.79
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 3