3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 734224
• 分子式: C14H20FN3O4S
• 平均质量: 345.3897032
• 单一同位素质量: 345.11585536
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(CC2)(CN(C)C)O)c(cc1)F)N
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C14H20FN3O4S/c1-17(2)8-14(20)5-6-18(9-14)13(19)11-7-10(23(16,21)22)3-4-12(11)15/h3-4,7,20H,5-6,8-9H2,1-2H3,(H2,16,21,22)
• InChIKey: QQWHMRUAHZJFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidine-1-carbonyl}-4-fluorobenzenesulfonamide
• 别名: 3-({3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}carbonyl)-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.65577
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.972824
• LogD (pH = 7.4): -2.3749943
• Log P: -1.1656499
• 摩尔折射率: 84.0717 cm^3
• 极化性: 32.56809 Å^3
• 极化表面积: 103.94 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: 5
• 质子供体: 2
• Log P: -2.21
• LOG S: -1.14
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 4