N-[(3S,4R)-1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

• ChemBase编号: 532728
• 分子式: C16H23FN2O4S
• 平均质量: 358.4282232
• 单一同位素质量: 358.13625645
• SMILES: S(=O)(=O)(N[C@@H]1CN(C(=O)Cc2cc(c(cc2)O)F)C[C@H]1CCC)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NS(=O)(=O)C)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C16H23FN2O4S/c1-3-4-12-9-19(10-14(12)18-24(2,22)23)16(21)8-11-5-6-15(20)13(17)7-11/h5-7,12,14,18,20H,3-4,8-10H2,1-2H3/t12-,14-/m1/s1
• InChIKey: DAQCKPMODWZWTP-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
• 别名: N-{(3S*,4R*)-1-[(3-fluoro-4-hydroxyphenyl)acetyl]-4-propyl-3-pyrrolidinyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 8.403688
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9235673
• LogD (pH = 7.4): 0.88337415
• Log P: 0.9241046
• 摩尔折射率: 88.3581 cm^3
• 极化性: 34.910103 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 1.42
• LOG S: -2.45
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5