N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-2-hydroxyacetamide

• ChemBase编号: 319455
• 分子式: C13H24N2O2S
• 平均质量: 272.40686
• 单一同位素质量: 272.15584902
• SMILES: [C@H]1([C@@H](NC(=O)CO)CN(C1)CCCSC)C1CC1
• Canonical SMILES: CSCCCN1C[C@@H]([C@H](C1)NC(=O)CO)C1CC1
• InChI: InChI=1S/C13H24N2O2S/c1-18-6-2-5-15-7-11(10-3-4-10)12(8-15)14-13(17)9-16/h10-12,16H,2-9H2,1H3,(H,14,17)/t11-,12+/m1/s1
• InChIKey: MWXJKLOKAHPDHG-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[3-(methylsulfanyl)propyl]pyrrolidin-3-yl]-2-hydroxyacetamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[3-(methylthio)propyl]-3-pyrrolidinyl}-2-hydroxyacetamide

理论计算性质

JChem

• Acid pKa: 13.584833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.1840963
• LogD (pH = 7.4): -1.6851021
• Log P: 0.09840783
• 摩尔折射率: 75.2516 cm^3
• 极化性: 29.63706 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -1.88
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7