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

• ChemBase编号: 713323
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: N1(C(=O)c2ccc(S(=O)(=O)C)cc2)C[C@@H]([C@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-11(2)15-9-19(10-16(15)18-12(3)20)17(21)13-5-7-14(8-6-13)24(4,22)23/h5-8,11,15-16H,9-10H2,1-4H3,(H,18,20)/t15-,16+/m1/s1
• InChIKey: CTYBORWIECUFBP-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.796377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2925226
• LogD (pH = 7.4): 0.29252276
• Log P: 0.29252276
• 摩尔折射率: 92.4596 cm^3
• 极化性: 36.234097 Å^3
• 极化表面积: 83.55 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: -0.62
• LOG S: -2.55
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 4