2-oxo-8-[5-(pyrrolidin-1-yl)pyridazin-3-yl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 656851
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1cc(N3CCCC3)cnn1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nncc(c1)N1CCCC1)C(=O)O
• InChI: InChI=1S/C17H23N5O3/c23-15-10-13(16(24)25)17(19-15)3-7-22(8-4-17)14-9-12(11-18-20-14)21-5-1-2-6-21/h9,11,13H,1-8,10H2,(H,19,23)(H,24,25)
• InChIKey: NUFIRKFNSWABAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-8-[5-(pyrrolidin-1-yl)pyridazin-3-yl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 2-oxo-8-[5-(pyrrolidin-1-yl)pyridazin-3-yl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 2-oxo-8-(5-pyrrolidin-1-ylpyridazin-3-yl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6822107
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7665856
• LogD (pH = 7.4): -2.8442962
• Log P: -2.7654214
• 摩尔折射率: 94.1725 cm^3
• 极化性: 34.38172 Å^3
• 极化表面积: 98.66 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: 5
• 质子供体: 2
• Log P: -1.02
• LOG S: -2.16
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 3