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

• ChemBase编号: 510402
• 分子式: C23H36N6
• 平均质量: 396.57214
• 单一同位素质量: 396.30014518
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1nc([nH]c1)CC1CCCC1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1c[nH]c(n1)CC1CCCC1)nc[nH]2
• InChI: InChI=1S/C23H36N6/c1-2-10-29-11-7-20-22(26-17-25-20)23(29)8-12-28(13-9-23)16-19-15-24-21(27-19)14-18-5-3-4-6-18/h15,17-18H,2-14,16H2,1H3,(H,24,27)(H,25,26)
• InChIKey: FELWAYJZYVSMLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.780269
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3392143
• LogD (pH = 7.4): 1.6168566
• Log P: 2.411191
• 摩尔折射率: 117.7565 cm^3
• 极化性: 45.566597 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.77
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 6