[(3R,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 833668
• 分子式: C16H22ClFN2O2
• 平均质量: 328.8094832
• 单一同位素质量: 328.13538385
• SMILES: N1(C(=O)c2c(c(ccc2F)C)Cl)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C16H22ClFN2O2/c1-10-4-5-13(18)14(15(10)17)16(22)20-7-11(6-19(2)3)12(8-20)9-21/h4-5,11-12,21H,6-9H2,1-3H3/t11-,12-/m1/s1
• InChIKey: QKKBGSZAIFOYEN-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-4-[(dimethylamino)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): -1.7077909
• LogD (pH = 7.4): -0.22505186
• Log P: 1.5856521
• 摩尔折射率: 86.863 cm^3
• 极化性: 32.685837 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.04
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4