7-[(2,3-difluorophenyl)methyl]-2-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 452018
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC2(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: Cc1[nH]nc(c1)C(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4O2/c1-13-10-16(24-23-13)18(27)26-9-7-20(12-26)6-3-8-25(19(20)28)11-14-4-2-5-15(21)17(14)22/h2,4-5,10H,3,6-9,11-12H2,1H3,(H,23,24)
• InChIKey: UCGDEDMIHCTTGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(5-methyl-1H-pyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 10.90068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1226127
• LogD (pH = 7.4): 2.122486
• Log P: 2.1226199
• 摩尔折射率: 101.0532 cm^3
• 极化性: 37.11374 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.57
• LOG S: -4.95
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3