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

• ChemBase编号: 661161
• 分子式: C19H27FN4O3
• 平均质量: 378.4410832
• 单一同位素质量: 378.20671896
• SMILES: N1(C(=O)COCc2nc3c([nH]2)ccc(c3)F)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)COCc1nc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C19H27FN4O3/c1-3-23(2)7-13-8-24(9-14(13)10-25)19(26)12-27-11-18-21-16-5-4-15(20)6-17(16)22-18/h4-6,13-14,25H,3,7-12H2,1-2H3,(H,21,22)/t13-,14-/m1/s1
• InChIKey: ANESDXTXUDXKHR-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: ((3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 11.269973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5722294
• LogD (pH = 7.4): -2.1989934
• Log P: -0.25689232
• 摩尔折射率: 100.3986 cm^3
• 极化性: 39.73092 Å^3
• 极化表面积: 81.69 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: 2
• Log P: 1.13
• LOG S: -2.92
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 8