3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 557139
• 分子式: C15H22FN3O4S
• 平均质量: 359.4162832
• 单一同位素质量: 359.13150542
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C15H22FN3O4S/c1-18(2)6-10-7-19(8-11(10)9-20)15(21)13-5-12(24(17,22)23)3-4-14(13)16/h3-5,10-11,20H,6-9H2,1-2H3,(H2,17,22,23)/t10-,11-/m1/s1
• InChIKey: NDNKUCIXARWYAG-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
• 别名: 3-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.714159
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.215832
• LogD (pH = 7.4): -2.7304368
• Log P: -1.431436
• 摩尔折射率: 89.1749 cm^3
• 极化性: 34.389828 Å^3
• 极化表面积: 103.94 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: -2.21
• LOG S: -1.24
• 极化表面积: 103.94 Å^2
• 可自由旋转的化学键: 5