2-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}acetic acid

• ChemBase编号: 480804
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC(=O)O)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)CC(=O)O)nc[nH]2)C1CCC1
• InChI: InChI=1S/C17H24N4O3/c22-14(23)10-20-8-5-17(6-9-20)15-13(18-11-19-15)4-7-21(17)16(24)12-2-1-3-12/h11-12H,1-10H2,(H,18,19)(H,22,23)
• InChIKey: RDOYANVVYZGADU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}acetic acid
• IUPAC传统名: 5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylacetic acid
• 别名: [5-(cyclobutylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2505015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1741865
• LogD (pH = 7.4): -2.9403522
• Log P: -2.9402196
• 摩尔折射率: 88.1777 cm^3
• 极化性: 34.031128 Å^3
• 极化表面积: 89.53 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: 0.15
• LOG S: -5.13
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3