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

• ChemBase编号: 437434
• 分子式: C24H33FN4O2
• 平均质量: 428.5428232
• 单一同位素质量: 428.25875454
• SMILES: n1[nH]c(c(c1C)C)CCC(=O)N1CC2(CN(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1)CCN(C2)C(=O)CCc1[nH]nc(c1C)C)F
• InChI: InChI=1S/C24H33FN4O2/c1-17-18(2)26-27-22(17)7-8-23(30)29-12-10-24(16-29)9-4-11-28(15-24)14-19-13-20(31-3)5-6-21(19)25/h5-6,13H,4,7-12,14-16H2,1-3H3,(H,26,27)
• InChIKey: OLZWOUAGYVMYDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.189983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4696474
• LogD (pH = 7.4): 2.1803555
• Log P: 2.6663275
• 摩尔折射率: 121.0076 cm^3
• 极化性: 45.809956 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.35
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5