N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-fluoro-5-methylbenzene-1-sulfonamide

• ChemBase编号: 429789
• 分子式: C16H23FN2O3S
• 平均质量: 342.4288232
• 单一同位素质量: 342.14134183
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)F)N[C@H]1CN(C(=O)C)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NS(=O)(=O)c1cc(C)ccc1F)C(=O)C
• InChI: InChI=1S/C16H23FN2O3S/c1-4-5-13-9-19(12(3)20)10-15(13)18-23(21,22)16-8-11(2)6-7-14(16)17/h6-8,13,15,18H,4-5,9-10H2,1-3H3/t13-,15-/m0/s1
• InChIKey: VWHBNDUAHFYPQL-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-fluoro-5-methylbenzene-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-propylpyrrolidin-3-yl]-2-fluoro-5-methylbenzenesulfonamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-propyl-3-pyrrolidinyl]-2-fluoro-5-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.71603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0210435
• LogD (pH = 7.4): 2.0031767
• Log P: 2.0212777
• 摩尔折射率: 86.8455 cm^3
• 极化性: 34.149452 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.75
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4