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

• ChemBase编号: 411328
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1)C)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H28N4O3/c1-12-13(2)19-20-14(12)4-5-16(23)22-8-6-18(7-9-22)10-15(17(24)25)21(3)11-18/h15H,4-11H2,1-3H3,(H,19,20)(H,24,25)
• InChIKey: AKSTVQHTQGQQFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4731659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.061939
• LogD (pH = 7.4): -2.0625124
• Log P: -2.0617712
• 摩尔折射率: 95.8022 cm^3
• 极化性: 36.42811 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 0.83
• LOG S: -4.52
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4