2-(3-fluoropyridine-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 723299
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: C12(C(=O)N(C3CCOCC3)CCC2)CN(C(=O)c2c(F)cncc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccncc1F)C1CCOCC1
• InChI: InChI=1S/C19H24FN3O3/c20-16-12-21-7-2-15(16)17(24)22-9-6-19(13-22)5-1-8-23(18(19)25)14-3-10-26-11-4-14/h2,7,12,14H,1,3-6,8-11,13H2
• InChIKey: LAOBACFXYUGYJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoropyridine-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-fluoropyridine-4-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-fluoroisonicotinoyl)-7-(tetrahydro-2H-pyran-4-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.10933217
• LogD (pH = 7.4): 0.109362505
• Log P: 0.109362885
• 摩尔折射率: 94.0777 cm^3
• 极化性: 35.67439 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.31
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2