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

• ChemBase编号: 471695
• 分子式: C18H23F2N3O3
• 平均质量: 367.3903264
• 单一同位素质量: 367.17074805
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CCCOC)CC2)ncc(cc1F)F
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C18H23F2N3O3/c1-26-8-2-5-23-12-18(10-15(23)24)3-6-22(7-4-18)17(25)16-14(20)9-13(19)11-21-16/h9,11H,2-8,10,12H2,1H3
• InChIKey: URKUFMDFEQMQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,5-difluoropyridine-2-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3,5-difluoropyridine-2-carbonyl)-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3,5-difluoropyridin-2-yl)carbonyl]-2-(3-methoxypropyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17777851
• LogD (pH = 7.4): 0.17777891
• Log P: 0.17777891
• 摩尔折射率: 91.3037 cm^3
• 极化性: 34.33352 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.86
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5