N-[(3S,4R)-1-(3-fluoro-4-methoxybenzenesulfonyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 345732
• 分子式: C16H23FN2O4S
• 平均质量: 358.4282232
• 单一同位素质量: 358.13625645
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)N1C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• InChI: InChI=1S/C16H23FN2O4S/c1-10(2)13-8-19(9-15(13)18-11(3)20)24(21,22)12-5-6-16(23-4)14(17)7-12/h5-7,10,13,15H,8-9H2,1-4H3,(H,18,20)/t13-,15+/m0/s1
• InChIKey: DSHBEPKOXVHZHU-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(3-fluoro-4-methoxybenzenesulfonyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(3-fluoro-4-methoxybenzenesulfonyl)-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(3-fluoro-4-methoxyphenyl)sulfonyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.172387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1926353
• LogD (pH = 7.4): 1.1926353
• Log P: 1.1926354
• 摩尔折射率: 88.2151 cm^3
• 极化性: 34.94359 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.08
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4