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

• ChemBase编号: 463950
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1sc(cc1)C1OCCC1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1ccc(s1)C1CCCO1)nc[nH]2
• InChI: InChI=1S/C22H32N4OS/c1-2-10-26-11-7-18-21(24-16-23-18)22(26)8-12-25(13-9-22)15-17-5-6-20(28-17)19-4-3-14-27-19/h5-6,16,19H,2-4,7-15H2,1H3,(H,23,24)
• InChIKey: HYRBCSJNZZGKJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-propyl-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: 12.955443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83243227
• LogD (pH = 7.4): 1.4596037
• Log P: 2.8542514
• 摩尔折射率: 115.1592 cm^3
• 极化性: 44.48453 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -2.96
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5