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

• ChemBase编号: 771387
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)n[nH]cc1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C16H24N4O3/c1-2-7-20-11-16(10-13(20)15(22)23)4-8-19(9-5-16)14(21)12-3-6-17-18-12/h3,6,13H,2,4-5,7-11H2,1H3,(H,17,18)(H,22,23)
• InChIKey: YCOSCVHTQVAHTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3410001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8084282
• LogD (pH = 7.4): -1.8091403
• Log P: -1.808431
• 摩尔折射率: 86.2833 cm^3
• 极化性: 32.71502 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: -0.74
• LOG S: -4.29
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4