[(3R,4R)-1-(2,4-difluorobenzoyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 730860
• 分子式: C19H26F2N2O3
• 平均质量: 368.4181464
• 单一同位素质量: 368.19114914
• SMILES: N1(C(=O)c2c(cc(cc2)F)F)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C19H26F2N2O3/c1-12-6-22(7-13(2)26-12)8-14-9-23(10-15(14)11-24)19(25)17-4-3-16(20)5-18(17)21/h3-5,12-15,24H,6-11H2,1-2H3/t12-,13+,14-,15-/m1/s1
• InChIKey: ITSCVRKSVVDHOM-LXTVHRRPSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(2,4-difluorobenzoyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(2,4-difluorobenzoyl)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2,4-difluorobenzoyl)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96894616
• LogD (pH = 7.4): 0.7402316
• Log P: 1.2255375
• 摩尔折射率: 95.1455 cm^3
• 极化性: 36.066242 Å^3
• 极化表面积: 53.01 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: -0.13
• LOG S: -3.08
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4