N-{[(2S,4S)-1-[2-(2,3-dimethylphenoxy)acetyl]-4-fluoropyrrolidin-2-yl]methyl}ethane-1-sulfonamide

• ChemBase编号: 562252
• 分子式: C17H25FN2O4S
• 平均质量: 372.4548032
• 单一同位素质量: 372.15190651
• SMILES: N1([C@@H](C[C@@H](C1)F)CNS(=O)(=O)CC)C(=O)COc1c(c(ccc1)C)C
• Canonical SMILES: CCS(=O)(=O)NC[C@@H]1C[C@@H](CN1C(=O)COc1cccc(c1C)C)F
• InChI: InChI=1S/C17H25FN2O4S/c1-4-25(22,23)19-9-15-8-14(18)10-20(15)17(21)11-24-16-7-5-6-12(2)13(16)3/h5-7,14-15,19H,4,8-11H2,1-3H3/t14-,15-/m0/s1
• InChIKey: VOBIRVQQZZXFNX-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-1-[2-(2,3-dimethylphenoxy)acetyl]-4-fluoropyrrolidin-2-yl]methyl}ethane-1-sulfonamide
• IUPAC传统名: N-{[(2S,4S)-1-[2-(2,3-dimethylphenoxy)acetyl]-4-fluoropyrrolidin-2-yl]methyl}ethanesulfonamide
• 别名: N-({(2S,4S)-1-[(2,3-dimethylphenoxy)acetyl]-4-fluoropyrrolidin-2-yl}methyl)ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.771781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1956656
• LogD (pH = 7.4): 1.1955042
• Log P: 1.1956676
• 摩尔折射率: 93.0078 cm^3
• 极化性: 36.689766 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: 1.53
• LOG S: -3.22
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6