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

• ChemBase编号: 319546
• 分子式: C16H22F2N2O3
• 平均质量: 328.3542864
• 单一同位素质量: 328.15984901
• SMILES: N1(C(=O)c2c(OC(F)F)cccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1ccccc1OC(F)F
• InChI: InChI=1S/C16H22F2N2O3/c1-19(2)7-11-8-20(9-12(11)10-21)15(22)13-5-3-4-6-14(13)23-16(17)18/h3-6,11-12,16,21H,7-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: DNCLPVVENOZKKH-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(difluoromethoxy)benzoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(difluoromethoxy)benzoyl]-4-[(dimethylamino)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-1-[2-(difluoromethoxy)benzoyl]-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): -2.1988719
• LogD (pH = 7.4): -0.7161329
• Log P: 1.0945711
• 摩尔折射率: 83.2727 cm^3
• 极化性: 31.351955 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -2.78
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6