2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 770179
• 分子式: C21H29FN4
• 平均质量: 356.4801632
• 单一同位素质量: 356.23762517
• SMILES: c1(c(n(nc1)C)C)CN1CC2(CN(Cc3c(F)cccc3)CCC2)CC1
• Canonical SMILES: Fc1ccccc1CN1CCCC2(C1)CCN(C2)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H29FN4/c1-17-19(12-23-24(17)2)14-26-11-9-21(16-26)8-5-10-25(15-21)13-18-6-3-4-7-20(18)22/h3-4,6-7,12H,5,8-11,13-16H2,1-2H3
• InChIKey: MDDCJXHFLOVJGZ-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-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-[(1,5-dimethylpyrazol-4-yl)methyl]-7-[(2-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-fluorobenzyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6659601
• LogD (pH = 7.4): 1.0342015
• Log P: 2.9570212
• 摩尔折射率: 116.2644 cm^3
• 极化性: 39.90782 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -2.71
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4