N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 786583
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C19H23FN4O2/c20-14-2-1-12-7-13(17(25)24-15(12)8-14)10-22-18(26)16-9-19(11-23-16)3-5-21-6-4-19/h1-2,7-8,16,21,23H,3-6,9-11H2,(H,22,26)(H,24,25)
• InChIKey: ILDXGCRGBDFQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(7-fluoro-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.081265
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -6.144905
• LogD (pH = 7.4): -4.854847
• Log P: 0.29582217
• 摩尔折射率: 98.2492 cm^3
• 极化性: 37.051105 Å^3
• 极化表面积: 82.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.52
• LOG S: -2.26
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 3