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

• ChemBase编号: 790698
• 分子式: C21H34N6
• 平均质量: 370.53486
• 单一同位素质量: 370.28449512
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(Cc1n(ccn1)CCC)CC2
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C21H34N6/c1-4-9-26-13-8-22-19(26)15-25-11-6-21(7-12-25)20-18(23-16-24-20)5-10-27(21)14-17(2)3/h8,13,16-17H,4-7,9-12,14-15H2,1-3H3,(H,23,24)
• InChIKey: RHSWWSGEPMPCRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2534527
• LogD (pH = 7.4): 1.3058517
• Log P: 1.890265
• 摩尔折射率: 110.6296 cm^3
• 极化性: 42.609207 Å^3
• 极化表面积: 52.98 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: 1
• Log P: 2.3
• LOG S: -2.86
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6