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

• ChemBase编号: 335517
• 分子式: C17H26N2O4S
• 平均质量: 354.46434
• 单一同位素质量: 354.16132832
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)Cc1c(OC)cccc1)C(C)C)C
• Canonical SMILES: COc1ccccc1CC(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-12(2)14-10-19(24(4,21)22)11-15(14)18-17(20)9-13-7-5-6-8-16(13)23-3/h5-8,12,14-15H,9-11H2,1-4H3,(H,18,20)/t14-,15+/m1/s1
• InChIKey: MQIBNEWMDPZFHI-CABCVRRESA-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-(2-methoxyphenyl)acetamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(2-methoxyphenyl)acetamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-(2-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.180443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76974714
• LogD (pH = 7.4): 0.76974714
• Log P: 0.76974714
• 摩尔折射率: 92.5716 cm^3
• 极化性: 37.07767 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.1
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5