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

• ChemBase编号: 763773
• 分子式: C18H26F3N3O2
• 平均质量: 373.4131496
• 单一同位素质量: 373.19771175
• SMILES: N1(C(=O)c2c(c(c(cc2)F)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(c1F)F)F
• InChI: InChI=1S/C18H26F3N3O2/c1-22(2)6-7-23(3)8-12-9-24(10-13(12)11-25)18(26)14-4-5-15(19)17(21)16(14)20/h4-5,12-13,25H,6-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: BPQYDPRGCLXVBA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2,3,4-trifluorobenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(2,3,4-trifluorobenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(2,3,4-trifluorobenzoyl)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): -2.9051073
• LogD (pH = 7.4): -1.289297
• Log P: 0.77223444
• 摩尔折射率: 95.4689 cm^3
• 极化性: 35.496098 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: -0.41
• LOG S: -2.88
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7