2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-S-(4-fluoro-3-methylphenyl)-2-oxoethane-1-sulfonamido

• ChemBase编号: 669353
• 分子式: C16H24FN3O4S
• 平均质量: 373.4428632
• 单一同位素质量: 373.14715548
• SMILES: S(=O)(=O)(NCC(=O)N1C[C@@H](C[C@H]1CO)N(C)C)c1cc(c(cc1)F)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)CNS(=O)(=O)c1ccc(c(c1)C)F)N(C)C
• InChI: InChI=1S/C16H24FN3O4S/c1-11-6-14(4-5-15(11)17)25(23,24)18-8-16(22)20-9-12(19(2)3)7-13(20)10-21/h4-6,12-13,18,21H,7-10H2,1-3H3/t12-,13+/m1/s1
• InChIKey: LBLOHMSFGQIPPJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-S-(4-fluoro-3-methylphenyl)-2-oxoethane-1-sulfonamido
• IUPAC传统名: 2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-S-(4-fluoro-3-methylphenyl)-2-oxoethanesulfonamido
• 别名: N-{2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-4-fluoro-3-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.801685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9603696
• LogD (pH = 7.4): -1.2104157
• Log P: -0.26088735
• 摩尔折射率: 92.6186 cm^3
• 极化性: 36.347828 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.27
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5