2-methyl-8-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 617355
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C19H23N5O3/c1-23-12-19(11-16(23)18(26)27)4-8-24(9-5-19)17(25)15-10-14(21-22-15)13-2-6-20-7-3-13/h2-3,6-7,10,16H,4-5,8-9,11-12H2,1H3,(H,21,22)(H,26,27)
• InChIKey: SFOFWWWWVGGMJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-methyl-8-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-methyl-8-{[3-(4-pyridinyl)-1H-pyrazol-5-yl]carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2243829
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3470602
• LogD (pH = 7.4): -2.34421
• Log P: -2.3407555
• 摩尔折射率: 99.8675 cm^3
• 极化性: 39.036163 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.28
• LOG S: -4.18
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3