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

• ChemBase编号: 629537
• 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)c2ccncc2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccncc1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H21F2N3O2/c22-17-3-2-15(12-18(17)23)13-25-10-1-6-21(20(25)28)7-11-26(14-21)19(27)16-4-8-24-9-5-16/h2-5,8-9,12H,1,6-7,10-11,13-14H2
• InChIKey: TXJIWKMLVZTYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,4-difluorophenyl)methyl]-2-(pyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(3,4-difluorophenyl)methyl]-2-(pyridine-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(3,4-difluorobenzyl)-2-isonicotinoyl-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): 2.012492
• LogD (pH = 7.4): 2.0153158
• Log P: 2.0153518
• 摩尔折射率: 100.4312 cm^3
• 极化性: 37.583073 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: -4.01
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3