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

• ChemBase编号: 576614
• 分子式: C20H30N4O
• 平均质量: 342.4784
• 单一同位素质量: 342.2419616
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)\C
• InChI: InChI=1S/C20H30N4O/c1-3-15(2)13-23-11-8-20(9-12-23)18-17(21-14-22-18)7-10-24(20)19(25)16-5-4-6-16/h3,14,16H,4-13H2,1-2H3,(H,21,22)/b15-3+
• InChIKey: SXNOUPVTAGOPPI-CRKCGEKBSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-[(2E)-2-methylbut-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-[(2E)-2-methylbut-2-en-1-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-1'-[(2E)-2-methylbut-2-en-1-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.35001
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1946052
• LogD (pH = 7.4): 0.77728426
• Log P: 1.6762912
• 摩尔折射率: 101.2113 cm^3
• 极化性: 38.751102 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.66
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3