5-(2-methylpropyl)-1'-(5-methylthiophene-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 620768
• 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)c1cc(sc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1csc(c1)C)nc[nH]2)C
• InChI: InChI=1S/C20H28N4OS/c1-14(2)11-24-7-4-17-18(22-13-21-17)20(24)5-8-23(9-6-20)19(25)16-10-15(3)26-12-16/h10,12-14H,4-9,11H2,1-3H3,(H,21,22)
• InChIKey: RFPFMOYREOPGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1'-(5-methylthiophene-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(2-methylpropyl)-1'-(5-methylthiophene-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[(5-methyl-3-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): 0.104791984
• LogD (pH = 7.4): 1.6737455
• Log P: 2.6154606
• 摩尔折射率: 106.6697 cm^3
• 极化性: 40.24237 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: 2.6
• LOG S: -4.14
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3