[(3R,4R)-1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 842004
• 分子式: C18H25FN4O3
• 平均质量: 364.4145032
• 单一同位素质量: 364.1910689
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C18H25FN4O3/c1-22(5-6-26-2)8-12-9-23(10-13(12)11-24)18(25)17-20-15-4-3-14(19)7-16(15)21-17/h3-4,7,12-13,24H,5-6,8-11H2,1-2H3,(H,20,21)/t12-,13-/m1/s1
• InChIKey: FNITVDKAPZKXRE-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(6-fluoro-1H-1,3-benzodiazole-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-fluoro-3H-1,3-benzodiazole-2-carbonyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-[(6-fluoro-1H-benzimidazol-2-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 8.284952
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0839186
• LogD (pH = 7.4): -1.4982833
• Log P: -0.71415645
• 摩尔折射率: 96.4482 cm^3
• 极化性: 37.70047 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -2.25
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 7