7-[(2,3-difluorophenyl)methyl]-2-(pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 474918
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)c2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F)c1cccnc1
• InChI: InChI=1S/C21H21F2N3O2/c22-17-6-1-4-16(18(17)23)13-25-10-3-7-21(20(25)28)8-11-26(14-21)19(27)15-5-2-9-24-12-15/h1-2,4-6,9,12H,3,7-8,10-11,13-14H2
• InChIKey: AEGUKNYCQJAVOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-(3-pyridinylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0104098
• LogD (pH = 7.4): 2.0152893
• Log P: 2.0153518
• 摩尔折射率: 100.4312 cm^3
• 极化性: 37.583534 Å^3
• 极化表面积: 53.51 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: 1.46
• LOG S: -3.8
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3