5-(2-methylpropyl)-1'-(5-methylthiophene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 466418
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1sc(cc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1ccc(s1)C)nc[nH]2)C
• InChI: InChI=1S/C20H28N4OS/c1-14(2)12-24-9-6-16-18(22-13-21-16)20(24)7-10-23(11-8-20)19(25)17-5-4-15(3)26-17/h4-5,13-14H,6-12H2,1-3H3,(H,21,22)
• InChIKey: VZRJZKQAKRPDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1'-(5-methylthiophene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(2-methylpropyl)-1'-(5-methylthiophene-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[(5-methyl-2-thienyl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2579905
• LogD (pH = 7.4): 1.8264784
• Log P: 2.7479
• 摩尔折射率: 106.4538 cm^3
• 极化性: 40.24784 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: 2.8
• LOG S: -4.31
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3