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

• ChemBase编号: 402888
• 分子式: C13H26N2O4S
• 平均质量: 306.42154
• 单一同位素质量: 306.16132832
• SMILES: S(=O)(=O)(CCN1C[C@@H]([C@@H](NC(=O)COC)C1)C(C)C)C
• Canonical SMILES: COCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)CCS(=O)(=O)C
• InChI: InChI=1S/C13H26N2O4S/c1-10(2)11-7-15(5-6-20(4,17)18)8-12(11)14-13(16)9-19-3/h10-12H,5-9H2,1-4H3,(H,14,16)/t11-,12+/m1/s1
• InChIKey: UQWJYPRVAAHYAB-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0532875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.485173
• LogD (pH = 7.4): -1.2301495
• Log P: -1.1232835
• 摩尔折射率: 78.0351 cm^3
• 极化性: 31.59955 Å^3
• 极化表面积: 75.71 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: 1
• Log P: -0.5
• LOG S: -2.32
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7