3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 396861
• 分子式: C19H27FN4O3
• 平均质量: 378.4410832
• 单一同位素质量: 378.20671896
• SMILES: N1(C(=O)CCc2nc3c([nH]2)ccc(c3)F)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C19H27FN4O3/c1-23(6-7-25)9-13-10-24(11-14(13)12-26)19(27)5-4-18-21-16-3-2-15(20)8-17(16)22-18/h2-3,8,13-14,25-26H,4-7,9-12H2,1H3,(H,21,22)/t13-,14-/m1/s1
• InChIKey: UGHCORUSIKTDAD-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-[{[(3R*,4R*)-1-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl}(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 11.901199
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.082052
• LogD (pH = 7.4): -2.2542784
• Log P: -0.6453132
• 摩尔折射率: 100.2976 cm^3
• 极化性: 39.66162 Å^3
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.08
• LOG S: -3.34
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 8