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

• ChemBase编号: 760616
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1nc([nH]c1)CC1CCCC1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1c[nH]c(n1)CC1CCCC1)nc[nH]2
• InChI: InChI=1S/C22H34N6/c1-2-28-10-7-19-21(25-16-24-19)22(28)8-11-27(12-9-22)15-18-14-23-20(26-18)13-17-5-3-4-6-17/h14,16-17H,2-13,15H2,1H3,(H,23,26)(H,24,25)
• InChIKey: DNXFZXPVDZPMEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.780272
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9130313
• LogD (pH = 7.4): 1.066236
• Log P: 1.8886685
• 摩尔折射率: 113.2325 cm^3
• 极化性: 43.72329 Å^3
• 极化表面积: 63.84 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: 2
• Log P: 1.43
• LOG S: -2.2
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 5