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

• ChemBase编号: 539006
• 分子式: C18H27F2N3O2
• 平均质量: 355.4226864
• 单一同位素质量: 355.20713356
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H27F2N3O2/c1-21(2)6-7-22(3)9-14-10-23(11-15(14)12-24)18(25)13-4-5-16(19)17(20)8-13/h4-5,8,14-15,24H,6-7,9-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: DNGAZPRWIKTIBX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(3,4-difluorobenzoyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(3,4-difluorobenzoyl)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(3,4-difluorobenzoyl)-4-{[[2-(dimethylamino)ethyl](methyl)amino]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): -3.0478094
• LogD (pH = 7.4): -1.431999
• Log P: 0.6295325
• 摩尔折射率: 95.2525 cm^3
• 极化性: 35.73833 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.11
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7