7-[(3,4-difluorophenyl)methyl]-2-(pyridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 855272
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)c2ncccc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccccn1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H21F2N3O2/c22-16-6-5-15(12-17(16)23)13-25-10-3-7-21(20(25)28)8-11-26(14-21)19(27)18-4-1-2-9-24-18/h1-2,4-6,9,12H,3,7-8,10-11,13-14H2
• InChIKey: NMMCHVRMZDVKOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(pyridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(pyridine-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-(2-pyridinylcarbonyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4011865
• LogD (pH = 7.4): 2.401202
• Log P: 2.4012022
• 摩尔折射率: 100.0592 cm^3
• 极化性: 37.588413 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: 1.46
• LOG S: -4.28
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3