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

• ChemBase编号: 326412
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1cscc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1cscc1)nc[nH]2)C
• InChI: InChI=1S/C19H28N4S/c1-15(2)11-23-7-3-17-18(21-14-20-17)19(23)5-8-22(9-6-19)12-16-4-10-24-13-16/h4,10,13-15H,3,5-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: YXYXPVLLTWSHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(2-methylpropyl)-1'-(thiophen-3-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-(3-thienylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0273315
• LogD (pH = 7.4): 1.2224444
• Log P: 2.6130042
• 摩尔折射率: 101.2843 cm^3
• 极化性: 38.996243 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.88
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4