N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide

• ChemBase编号: 856521
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)NC(=O)COc1c(C)cccc1)C1CC1)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)S(=O)(=O)C)COc1ccccc1C
• InChI: InChI=1S/C17H24N2O4S/c1-12-5-3-4-6-16(12)23-11-17(20)18-15-10-19(24(2,21)22)9-14(15)13-7-8-13/h3-6,13-15H,7-11H2,1-2H3,(H,18,20)/t14-,15+/m1/s1
• InChIKey: XATWGWJAEBCPNY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-methanesulfonylpyrrolidin-3-yl]-2-(2-methylphenoxy)acetamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2-(2-methylphenoxy)acetamide

理论计算性质

JChem

• 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
• Acid pKa: 13.7523985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6596776
• LogD (pH = 7.4): 0.6596775
• Log P: 0.6596777
• 摩尔折射率: 90.5876 cm^3
• 极化性: 36.288296 Å^3

Provided by Chembridge

• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.52