7-[(2,3-difluorophenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 332067
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4c(c(F)ccc4)F)CCC3)CC2)c(n[nH]c1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1c[nH]nc1C)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4O2/c1-13-15(10-23-24-13)18(27)26-9-7-20(12-26)6-3-8-25(19(20)28)11-14-4-2-5-16(21)17(14)22/h2,4-5,10H,3,6-9,11-12H2,1H3,(H,23,24)
• InChIKey: LBZOFAKPUXALDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2,3-difluorophenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2,3-difluorophenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,3-difluorobenzyl)-2-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 11.728871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6683767
• LogD (pH = 7.4): 1.6685557
• Log P: 1.6685784
• 摩尔折射率: 100.867 cm^3
• 极化性: 37.108784 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: -4.12
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3