8-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 609877
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: OC(=O)C1CC2(CN1C)CCN(CC2)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C19H32N4O2/c1-13(2)23-15(4)16(14(3)20-23)11-22-8-6-19(7-9-22)10-17(18(24)25)21(5)12-19/h13,17H,6-12H2,1-5H3,(H,24,25)
• InChIKey: MXCXRGAUIPYZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.178845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9786742
• LogD (pH = 7.4): -2.2087748
• Log P: -1.3061043
• 摩尔折射率: 111.1782 cm^3
• 极化性: 38.467014 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.97
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4