5-(2-methylpropyl)-1'-[(5-methylthiophen-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 515456
• 分子式: C20H30N4S
• 平均质量: 358.544
• 单一同位素质量: 358.21911798
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)Cc1ccc(s1)C)nc[nH]2)C
• InChI: InChI=1S/C20H30N4S/c1-15(2)12-24-9-6-18-19(22-14-21-18)20(24)7-10-23(11-8-20)13-17-5-4-16(3)25-17/h4-5,14-15H,6-13H2,1-3H3,(H,21,22)
• InChIKey: OCVQBGNSXLAEIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1'-[(5-methylthiophen-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(2-methylpropyl)-1'-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[(5-methyl-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: 12.955486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5169481
• LogD (pH = 7.4): 1.5857751
• Log P: 3.3913043
• 摩尔折射率: 106.1247 cm^3
• 极化性: 40.760876 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: 3.01
• LOG S: -3.38
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4