2-[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]acetic acid

• ChemBase编号: 344896
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(CC(=O)O)CC2
• Canonical SMILES: OC(=O)CN1CCC2(CC1)N(CC=C(C)C)CCc1c2nc[nH]1
• InChI: InChI=1S/C17H26N4O2/c1-13(2)3-7-21-8-4-14-16(19-12-18-14)17(21)5-9-20(10-6-17)11-15(22)23/h3,12H,4-11H2,1-2H3,(H,18,19)(H,22,23)
• InChIKey: JSOSPWWCXQJLKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]acetic acid
• IUPAC传统名: 5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylacetic acid
• 别名: [5-(3-methylbut-2-en-1-yl)-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: 1.5575488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.704774
• LogD (pH = 7.4): -2.0423112
• Log P: -2.03306
• 摩尔折射率: 91.0245 cm^3
• 极化性: 34.710976 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -4.71
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4