1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(3,4-dimethyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 760001
• 分子式: C23H30F2N4O
• 平均质量: 416.5073064
• 单一同位素质量: 416.23876804
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)N1CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F)CCc1[nH]nc(c1C)C
• InChI: InChI=1S/C23H30F2N4O/c1-16-17(2)26-27-20(16)7-8-21(30)29-12-10-23(15-29)9-4-11-28(14-23)13-18-5-3-6-19(24)22(18)25/h3,5-6H,4,7-15H2,1-2H3,(H,26,27)
• InChIKey: OHOKUOOBGCXWGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(3,4-dimethyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-{7-[(2,3-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-3-(4,5-dimethyl-2H-pyrazol-3-yl)propan-1-one
• 别名: 7-(2,3-difluorobenzyl)-2-[3-(3,4-dimethyl-1H-pyrazol-5-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0631744
• LogD (pH = 7.4): 2.6618567
• Log P: 2.9667008
• 摩尔折射率: 114.7608 cm^3
• 极化性: 42.971066 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5