1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 343479
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3/c1-20(2)9-14-10-21(11-15(14)12-22)18(24)8-7-17(23)13-3-5-16(19)6-4-13/h3-6,14-15,22H,7-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: SSPCGNYSXAEJEL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 4-[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-fluorophenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 14.870359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.698076
• LogD (pH = 7.4): -0.9502635
• Log P: 0.19311342
• 摩尔折射率: 91.0569 cm^3
• 极化性: 34.79253 Å^3
• 极化表面积: 60.85 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: 0.42
• LOG S: -2.01
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7