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

• ChemBase编号: 556487
• 分子式: C18H28FN3O2
• 平均质量: 337.4322232
• 单一同位素质量: 337.21655537
• SMILES: N1(C(=O)c2ccc(cc2)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(cc1)F
• InChI: InChI=1S/C18H28FN3O2/c1-20(2)8-9-21(3)10-15-11-22(12-16(15)13-23)18(24)14-4-6-17(19)7-5-14/h4-7,15-16,23H,8-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: VBGJVHBEPOHOKM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-1-(4-fluorobenzoyl)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): -3.1905112
• LogD (pH = 7.4): -1.574701
• Log P: 0.48683056
• 摩尔折射率: 95.0361 cm^3
• 极化性: 36.02556 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: -0.15
• LOG S: -2.84
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7