1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 559392
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CCC1)O)C(=O)COCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)COCC(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C19H24FN3O3/c1-12-8-23(11-19(12,25)13-3-2-4-13)18(24)10-26-9-17-21-15-6-5-14(20)7-16(15)22-17/h5-7,12-13,25H,2-4,8-11H2,1H3,(H,21,22)/t12-,19+/m1/s1
• InChIKey: JVPVEBCLXGJGTB-BLVKFPJESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]-2-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: (3R*,4R*)-3-cyclobutyl-1-{[(5-fluoro-1H-benzimidazol-2-yl)methoxy]acetyl}-4-methylpyrrolidin-3-ol

理论计算性质

Provided by Chembridge

• LOG S: -3.94
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.47

JChem

• 摩尔折射率: 93.4871 cm^3
• 极化性: 37.481575 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.261785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2827907
• LogD (pH = 7.4): 1.3548197
• Log P: 1.35588