2-(5-fluoropyridine-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 444650
• 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)c2cc(F)cnc2)CC1
• Canonical SMILES: Fc1cncc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCOCC1
• InChI: InChI=1S/C19H24FN3O3/c20-15-10-14(11-21-12-15)17(24)22-7-5-19(13-22)4-1-6-23(18(19)25)16-2-8-26-9-3-16/h10-12,16H,1-9,13H2
• InChIKey: FCUASSGVWAIHPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoropyridine-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-fluoropyridine-3-carbonyl)-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-fluoropyridin-3-yl)carbonyl]-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): 0.10934331
• LogD (pH = 7.4): 0.10936264
• Log P: 0.109362885
• 摩尔折射率: 94.0777 cm^3
• 极化性: 35.67409 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: -0.26
• LOG S: -2.92
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2