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

• ChemBase编号: 490517
• 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)c1ncccc1)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)c1ccccn1
• InChI: InChI=1S/C21H21F2N3O2/c22-16-9-15(10-17(23)11-16)13-26-14-21(12-19(26)27)4-7-25(8-5-21)20(28)18-3-1-2-6-24-18/h1-3,6,9-11H,4-5,7-8,12-14H2
• InChIKey: ZYLBOKJGUNDCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(pyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(pyridine-2-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(2-pyridinylcarbonyl)-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): 1.889252
• LogD (pH = 7.4): 1.8892676
• Log P: 1.8892678
• 摩尔折射率: 100.0074 cm^3
• 极化性: 37.590485 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: 1.32
• LOG S: -3.14
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3