2-[(3,5-difluorophenyl)methyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 330828
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1ccncc1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H21F2N3O2/c22-17-9-15(10-18(23)11-17)13-26-14-21(12-19(26)27)3-7-25(8-4-21)20(28)16-1-5-24-6-2-16/h1-2,5-6,9-11H,3-4,7-8,12-14H2
• InChIKey: YVSPOZIMQNCNPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-isonicotinoyl-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): 1.5005454
• LogD (pH = 7.4): 1.5033811
• Log P: 1.5034175
• 摩尔折射率: 100.3794 cm^3
• 极化性: 37.585148 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: 0.94
• LOG S: -2.81
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3