N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-hydroxypropanamide

• ChemBase编号: 764873
• 分子式: C13H24N2O4S
• 平均质量: 304.40566
• 单一同位素质量: 304.14567826
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)CCO)C1)C1CC1)C
• Canonical SMILES: OCCC(=O)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C13H24N2O4S/c1-20(18,19)7-5-15-8-11(10-2-3-10)12(9-15)14-13(17)4-6-16/h10-12,16H,2-9H2,1H3,(H,14,17)/t11-,12+/m1/s1
• InChIKey: UPJALGNQFKFTCQ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-hydroxypropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3-hydroxypropanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-3-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 15.144622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.379763
• LogD (pH = 7.4): -2.1058
• Log P: -1.9931233
• 摩尔折射率: 76.1811 cm^3
• 极化性: 30.81578 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.8
• LOG S: -1.19
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7