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

• ChemBase编号: 648038
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)c1ccc(N3CCCC3)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1ccc(cc1)N1CCCC1)C(=O)O
• InChI: InChI=1S/C20H25N3O4/c24-17-13-16(19(26)27)20(21-17)7-11-23(12-8-20)18(25)14-3-5-15(6-4-14)22-9-1-2-10-22/h3-6,16H,1-2,7-13H2,(H,21,24)(H,26,27)
• InChIKey: RILMQEXAVQFLDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.227618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1862236
• LogD (pH = 7.4): -2.8215926
• Log P: -0.15685606
• 摩尔折射率: 100.5958 cm^3
• 极化性: 37.830627 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.75
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3