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

• ChemBase编号: 435914
• 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](NC(=O)Cc2ccc(cc2)OC)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)Cc1ccc(cc1)OC)S(=O)(=O)C
• InChI: InChI=1S/C17H26N2O4S/c1-4-5-14-11-19(24(3,21)22)12-16(14)18-17(20)10-13-6-8-15(23-2)9-7-13/h6-9,14,16H,4-5,10-12H2,1-3H3,(H,18,20)/t14-,16-/m0/s1
• InChIKey: PAHLJXFPXOYXDP-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-methanesulfonyl-4-propylpyrrolidin-3-yl]-2-(4-methoxyphenyl)acetamide
• 别名: 2-(4-methoxyphenyl)-N-[(3R*,4S*)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.180866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9272967
• LogD (pH = 7.4): 0.9272967
• Log P: 0.9272967
• 摩尔折射率: 92.624 cm^3
• 极化性: 37.077477 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.25
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6