5-methyl-1'-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 418035
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1sc(cc1)C1OCCC1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1ccc(s1)C1CCCO1)nc[nH]2
• InChI: InChI=1S/C20H28N4OS/c1-23-9-6-16-19(22-14-21-16)20(23)7-10-24(11-8-20)13-15-4-5-18(26-15)17-3-2-12-25-17/h4-5,14,17H,2-3,6-13H2,1H3,(H,21,22)
• InChIKey: SSSYNTUCELHXFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8599932
• LogD (pH = 7.4): 0.5240314
• Log P: 1.9749211
• 摩尔折射率: 105.8866 cm^3
• 极化性: 40.802757 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.85
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 3