8-(4-chloro-1H-pyrazole-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 634850
• 分子式: C16H23ClN4O3
• 平均质量: 354.83182
• 单一同位素质量: 354.1458683
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)c(c[nH]n1)Cl
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C16H23ClN4O3/c1-2-5-21-10-16(8-12(21)15(23)24)3-6-20(7-4-16)14(22)13-11(17)9-18-19-13/h9,12H,2-8,10H2,1H3,(H,18,19)(H,23,24)
• InChIKey: ZGXZDRPIBNXGEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-chloro-1H-pyrazole-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(4-chloro-1H-pyrazole-3-carbonyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2108437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2043899
• LogD (pH = 7.4): -1.2054111
• Log P: -1.2044059
• 摩尔折射率: 91.0881 cm^3
• 极化性: 34.682606 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: 0.71
• LOG S: -4.46
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4