(3S,4S)-1-(benzenesulfonyl)-4-[methyl({[3-(trifluoromethyl)phenyl]methyl})amino]pyrrolidin-3-ol

• ChemBase编号: 412872
• 分子式: C19H21F3N2O3S
• 平均质量: 414.4418496
• 单一同位素质量: 414.1224982
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)O)N(Cc1cc(C(F)(F)F)ccc1)C)c1ccccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)S(=O)(=O)c1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2O3S/c1-23(11-14-6-5-7-15(10-14)19(20,21)22)17-12-24(13-18(17)25)28(26,27)16-8-3-2-4-9-16/h2-10,17-18,25H,11-13H2,1H3/t17-,18-/m0/s1
• InChIKey: HWRFIGLXOUSNLO-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(benzenesulfonyl)-4-[methyl({[3-(trifluoromethyl)phenyl]methyl})amino]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(benzenesulfonyl)-4-[methyl({[3-(trifluoromethyl)phenyl]methyl})amino]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-{methyl[3-(trifluoromethyl)benzyl]amino}-1-(phenylsulfonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.13223
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.296951
• LogD (pH = 7.4): 2.7280262
• Log P: 2.905502
• 摩尔折射率: 100.2784 cm^3
• 极化性: 38.746075 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 4.16
• LOG S: -3.55
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4