8-(3,5-difluoropyridine-2-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 453910
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: c1(C(=O)N2CCC3(N(CC(C3)c3ccccc3)C)CC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C21H23F2N3O/c1-25-14-16(15-5-3-2-4-6-15)12-21(25)7-9-26(10-8-21)20(27)19-18(23)11-17(22)13-24-19/h2-6,11,13,16H,7-10,12,14H2,1H3
• InChIKey: VXPKDPWAZGHTQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,5-difluoropyridine-2-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(3,5-difluoropyridine-2-carbonyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-[(3,5-difluoro-2-pyridinyl)carbonyl]-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8327356
• LogD (pH = 7.4): 0.35494566
• Log P: 2.5799692
• 摩尔折射率: 100.282 cm^3
• 极化性: 37.77567 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.46
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2