8-(1-methyl-1H-pyrazole-5-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 600141
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)n(ncc1)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccnn1C
• InChI: InChI=1S/C17H26N4O3/c1-3-8-21-12-17(11-14(21)16(23)24)5-9-20(10-6-17)15(22)13-4-7-18-19(13)2/h4,7,14H,3,5-6,8-12H2,1-2H3,(H,23,24)
• InChIKey: HDSUSQPKPPVWDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5687428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1506066
• LogD (pH = 7.4): -2.1507905
• Log P: -2.1505818
• 摩尔折射率: 101.7488 cm^3
• 极化性: 34.466713 Å^3
• 极化表面积: 78.67 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: -0.89
• LOG S: -4.26
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4