(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid

• ChemBase编号: 4841
• 分子式: C29H24N2O4
• 平均质量: 464.51186
• 单一同位素质量: 464.17360726
• SMILES: [C@H]1([C@]2(C1)C(=O)N[C@@H](C2)c1ccc(cc1)OCc1cc(nc2c1cccc2)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1C[C@]21C[C@H](NC2=O)c1ccc(cc1)OCc1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1
• InChIKey: BFZXMIUWGSTUAL-ZSOKXDGFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
• IUPAC传统名: (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid
• 别名: (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid

登记号

• PubChem SID: 160968273; 99443660
• PubChem CID: 25049750

理论计算性质

JChem

• Acid pKa: 4.088758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1982906
• LogD (pH = 7.4): 1.6011132
• Log P: 4.301587
• 摩尔折射率: 129.8152 cm^3
• 极化性: 53.176815 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.59
• LOG S: -5.96
• 溶解度: 5.13e-04 g/l

详细说明

DrugBank - DB07189

Drug information: experimental