6-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-2-carbonitrile

• ChemBase编号: 506048
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: N1(C(=O)CC2(C1)CCN(c1nc(C#N)ccc1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: N#Cc1cccc(n1)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C21H20F2N4O/c22-16-8-15(9-17(23)10-16)13-27-14-21(11-20(27)28)4-6-26(7-5-21)19-3-1-2-18(12-24)25-19/h1-3,8-10H,4-7,11,13-14H2
• InChIKey: UQVYXLSXUVHCHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyridine-2-carbonitrile
• 别名: 6-[2-(3,5-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-2-pyridinecarbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1495643
• LogD (pH = 7.4): 3.149869
• Log P: 3.149873
• 摩尔折射率: 101.5993 cm^3
• 极化性: 37.703716 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -4.29
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 3