[(3R,4R)-1-(2,3-difluoro-4-methoxybenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 732871
• 分子式: C16H22F2N2O3
• 平均质量: 328.3542864
• 单一同位素质量: 328.15984901
• SMILES: N1(C(=O)c2c(c(c(cc2)OC)F)F)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccc(c(c1F)F)OC
• InChI: InChI=1S/C16H22F2N2O3/c1-19(2)6-10-7-20(8-11(10)9-21)16(22)12-4-5-13(23-3)15(18)14(12)17/h4-5,10-11,21H,6-9H2,1-3H3/t10-,11-/m1/s1
• InChIKey: DQATXQVNOUXFFM-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8402262
• LogD (pH = 7.4): -1.3574873
• Log P: 0.45321673
• 摩尔折射率: 83.6966 cm^3
• 极化性: 31.285612 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.66
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5