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

• ChemBase编号: 653773
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1nc([nH]c1)CC1CCCC1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1c[nH]c(n1)CC1CCCC1)nc[nH]2
• InChI: InChI=1S/C21H32N6/c1-26-9-6-18-20(24-15-23-18)21(26)7-10-27(11-8-21)14-17-13-22-19(25-17)12-16-4-2-3-5-16/h13,15-16H,2-12,14H2,1H3,(H,22,25)(H,23,24)
• InChIKey: CFTGAVAABHZBSN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.780412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4602094
• LogD (pH = 7.4): 0.585294
• Log P: 1.5318606
• 摩尔折射率: 108.4839 cm^3
• 极化性: 41.88028 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -1.65
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4