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

• ChemBase编号: 706683
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(c(n(nc1)CCC)C)CN1C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2
• Canonical SMILES: CCCn1ncc(c1C)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C
• InChI: InChI=1S/C19H30N4O3/c1-4-7-23-14(2)16(11-20-23)12-22-13-19(10-17(22)18(25)26)5-8-21(9-6-19)15(3)24/h11,17H,4-10,12-13H2,1-3H3,(H,25,26)
• InChIKey: DANGXJPHSJMHJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0468198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9998558
• LogD (pH = 7.4): -2.0032318
• Log P: -1.9998883
• 摩尔折射率: 110.9631 cm^3
• 极化性: 38.257412 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: 0.58
• LOG S: -4.41
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5