2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 566895
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(c(n(nc1)C)C)CN1CC2(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)Cc1cnn(c1C)C)F
• InChI: InChI=1S/C22H29FN4O2/c1-16-18(12-24-25(16)2)13-26-10-8-22(15-26)7-4-9-27(21(22)28)14-17-11-19(29-3)5-6-20(17)23/h5-6,11-12H,4,7-10,13-15H2,1-3H3
• InChIKey: MUSBZDLDXRUCGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(1,5-dimethylpyrazol-4-yl)methyl]-7-[(2-fluoro-5-methoxyphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0820931
• LogD (pH = 7.4): 0.41255838
• Log P: 2.203477
• 摩尔折射率: 122.5589 cm^3
• 极化性: 42.131878 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.89
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4