N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide

• ChemBase编号: 674609
• 分子式: C13H26N2O4S
• 平均质量: 306.42154
• 单一同位素质量: 306.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)C(OC)(C)C)C(C)C)C
• Canonical SMILES: COC(C(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C)(C)C
• InChI: InChI=1S/C13H26N2O4S/c1-9(2)10-7-15(20(6,17)18)8-11(10)14-12(16)13(3,4)19-5/h9-11H,7-8H2,1-6H3,(H,14,16)/t10-,11+/m1/s1
• InChIKey: ILZYQMJNZXXSGL-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-methoxy-2-methylpropanamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-methoxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.726494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07951282
• LogD (pH = 7.4): -0.079513
• Log P: -0.07951282
• 摩尔折射率: 77.0471 cm^3
• 极化性: 31.225447 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 0.57
• LOG S: -1.92
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4