8-(3,5-difluoropyridine-2-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 438918
• 分子式: C18H23F2N3O2
• 平均质量: 351.3909264
• 单一同位素质量: 351.17583343
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC(C)C)CC2)ncc(cc1F)F
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)c1ncc(cc1F)F)C
• InChI: InChI=1S/C18H23F2N3O2/c1-12(2)10-23-11-18(8-15(23)24)3-5-22(6-4-18)17(25)16-14(20)7-13(19)9-21-16/h7,9,12H,3-6,8,10-11H2,1-2H3
• InChIKey: YOPOKAJCFYNVRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,5-difluoropyridine-2-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3,5-difluoropyridine-2-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3,5-difluoro-2-pyridinyl)carbonyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4090972
• LogD (pH = 7.4): 1.4090979
• Log P: 1.4090979
• 摩尔折射率: 89.139 cm^3
• 极化性: 33.58191 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: 0.81
• LOG S: -2.45
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3