N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 826557
• 分子式: C11H20N2O4S
• 平均质量: 276.3525
• 单一同位素质量: 276.11437813
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)CCO)C1CC1)C
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C
• InChI: InChI=1S/C11H20N2O4S/c1-18(16,17)13-6-9(8-2-3-8)10(7-13)12-11(15)4-5-14/h8-10,14H,2-7H2,1H3,(H,12,15)/t9-,10+/m1/s1
• InChIKey: DBNHEZRSIFWZRA-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 15.029758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9508827
• LogD (pH = 7.4): -1.9508827
• Log P: -1.9508827
• 摩尔折射率: 65.9859 cm^3
• 极化性: 26.793736 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: -1.43
• LOG S: -1.3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4