N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(1H-1,2,3-triazol-1-yl)acetamide

• ChemBase编号: 790993
• 分子式: C12H21N5O3S
• 平均质量: 315.39184
• 单一同位素质量: 315.13651056
• SMILES: S(=O)(=O)(N1C[C@H](NC(=O)Cn2nncc2)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cn1nncc1)S(=O)(=O)C
• InChI: InChI=1S/C12H21N5O3S/c1-3-4-10-7-17(21(2,19)20)8-11(10)14-12(18)9-16-6-5-13-15-16/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,14,18)/t10-,11-/m0/s1
• InChIKey: HXNGQECZPUBLNT-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(1H-1,2,3-triazol-1-yl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(1,2,3-triazol-1-yl)acetamide
• 别名: N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]-2-(1H-1,2,3-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.58637
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0278198
• LogD (pH = 7.4): -1.0278128
• Log P: -1.0278128
• 摩尔折射率: 88.1982 cm^3
• 极化性: 30.591509 Å^3
• 极化表面积: 97.19 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: 1
• Log P: -0.25
• LOG S: -2.6
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 5