N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-fluoro-4-methoxybenzene-1-sulfonamide

• ChemBase编号: 531960
• 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]1[C@H](CN(C1)C(=O)C)C(C)C)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)S(=O)(=O)N[C@H]1CN(C[C@@H]1C(C)C)C(=O)C
• InChI: InChI=1S/C16H23FN2O4S/c1-10(2)13-8-19(11(3)20)9-15(13)18-24(21,22)12-5-6-16(23-4)14(17)7-12/h5-7,10,13,15,18H,8-9H2,1-4H3/t13-,15+/m1/s1
• InChIKey: ZDCWWDRLGOXYRM-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-(propan-2-yl)pyrrolidin-3-yl]-3-fluoro-4-methoxybenzene-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-isopropylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzenesulfonamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-isopropyl-3-pyrrolidinyl]-3-fluoro-4-methoxybenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.632386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1926069
• LogD (pH = 7.4): 1.1903894
• Log P: 1.1926354
• 摩尔折射率: 88.2151 cm^3
• 极化性: 34.943745 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: 2.84
• LOG S: -4.24
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4