8-cyclopropanecarbonyl-2-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 791288
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c(n(nc1)CC)C)CN1C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: CCn1ncc(c1C)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C20H30N4O3/c1-3-24-14(2)16(11-21-24)12-23-13-20(10-17(23)19(26)27)6-8-22(9-7-20)18(25)15-4-5-15/h11,15,17H,3-10,12-13H2,1-2H3,(H,26,27)
• InChIKey: YTZZDCSBKCLDBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropanecarbonyl-2-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-cyclopropanecarbonyl-2-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(cyclopropylcarbonyl)-2-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0064677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7427534
• LogD (pH = 7.4): -1.7461336
• Log P: -1.7427901
• 摩尔折射率: 113.8383 cm^3
• 极化性: 39.373077 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -4.36
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5