(1R,2S)-2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}cyclopentane-1-carboxamide

• ChemBase编号: 345249
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c12c(nc(cc1O)CN[C@@H]1[C@H](C(=O)N)CCC1)ccc(c2)F
• Canonical SMILES: NC(=O)[C@@H]1CCC[C@@H]1NCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H18FN3O2/c17-9-4-5-14-12(6-9)15(21)7-10(20-14)8-19-13-3-1-2-11(13)16(18)22/h4-7,11,13,19H,1-3,8H2,(H2,18,22)(H,20,21)/t11-,13+/m1/s1
• InChIKey: OCDKEFUQIKPECD-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}cyclopentane-1-carboxamide
• IUPAC传统名: (1R,2S)-2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}cyclopentane-1-carboxamide
• 别名: (1R*,2S*)-2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.947483
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8491227
• LogD (pH = 7.4): 0.8789865
• Log P: 1.5362691
• 摩尔折射率: 79.2237 cm^3
• 极化性: 32.093403 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.29
• LOG S: -2.51
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 4