[(3R,4R)-1-(2,3-difluorobenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 329021
• 分子式: C16H22F2N2O2
• 平均质量: 312.3548864
• 单一同位素质量: 312.16493439
• SMILES: N1(C(=O)c2c(c(F)ccc2)F)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cccc(c1F)F)C
• InChI: InChI=1S/C16H22F2N2O2/c1-3-19(2)7-11-8-20(9-12(11)10-21)16(22)13-5-4-6-14(17)15(13)18/h4-6,11-12,21H,3,7-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: OCIQCELKYNOJHL-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,3-difluorobenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,3-difluorobenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2,3-difluorobenzoyl)-4-{[ethyl(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.412038
• LogD (pH = 7.4): -1.1108258
• Log P: 0.96769595
• 摩尔折射率: 81.982 cm^3
• 极化性: 30.555643 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.55
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5