9-(3,5-difluoropyridine-2-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 476940
• 分子式: C22H25F2N3O
• 平均质量: 385.4502064
• 单一同位素质量: 385.19656888
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)C)c3ccccc3)CC2)ncc(cc1F)F
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)C(=O)c1ncc(cc1F)F)c1ccccc1
• InChI: InChI=1S/C22H25F2N3O/c1-26-14-17(16-5-3-2-4-6-16)12-22(15-26)7-9-27(10-8-22)21(28)20-19(24)11-18(23)13-25-20/h2-6,11,13,17H,7-10,12,14-15H2,1H3
• InChIKey: WPZOOFWPIAEMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,5-difluoropyridine-2-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-(3,5-difluoropyridine-2-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(3,5-difluoropyridin-2-yl)carbonyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28816855
• LogD (pH = 7.4): 1.0932698
• Log P: 3.0600402
• 摩尔折射率: 104.9369 cm^3
• 极化性: 39.609554 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: 2.26
• LOG S: -3.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2