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

• ChemBase编号: 677074
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(C(=O)N2CCC3(CN(C(C(=O)O)C3)CCC)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1[nH]nc(c1)CCC
• InChI: InChI=1S/C19H30N4O3/c1-3-5-14-11-15(21-20-14)17(24)22-9-6-19(7-10-22)12-16(18(25)26)23(13-19)8-4-2/h11,16H,3-10,12-13H2,1-2H3,(H,20,21)(H,25,26)
• InChIKey: MFRIKKSZVFZRCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1588782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9979724
• LogD (pH = 7.4): -0.9998006
• Log P: -0.99789995
• 摩尔折射率: 100.3522 cm^3
• 极化性: 38.13387 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -4.58
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 6