[(3R,4R)-1-(3,4-difluorobenzenesulfonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 676516
• 分子式: C14H20F2N2O3S
• 平均质量: 334.3820064
• 单一同位素质量: 334.11626995
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](C1)CO)CN(C)C)c1cc(c(cc1)F)F
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)S(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C14H20F2N2O3S/c1-17(2)6-10-7-18(8-11(10)9-19)22(20,21)12-3-4-13(15)14(16)5-12/h3-5,10-11,19H,6-9H2,1-2H3/t10-,11-/m1/s1
• InChIKey: MRHRKGGCOAVEJL-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,4-difluorobenzenesulfonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,4-difluorobenzenesulfonyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[(3,4-difluorophenyl)sulfonyl]-4-[(dimethylamino)methyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.4156685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9266415
• LogD (pH = 7.4): -1.4431005
• Log P: 0.36627847
• 摩尔折射率: 80.3129 cm^3
• 极化性: 31.237446 Å^3
• 极化表面积: 60.85 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: 1.33
• LOG S: -1.77
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4