1'-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 653030
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(Cc1n(ccn1)CC)CC2
• Canonical SMILES: CCn1ccnc1CN1CCC2(CC1)N(CC=C(C)C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H32N6/c1-4-26-14-9-22-19(26)15-25-12-7-21(8-13-25)20-18(23-16-24-20)6-11-27(21)10-5-17(2)3/h5,9,14,16H,4,6-8,10-13,15H2,1-3H3,(H,23,24)
• InChIKey: FMOJLRCPHRLJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(1-ethylimidazol-2-yl)methyl]-5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4428765
• LogD (pH = 7.4): 1.0091287
• Log P: 1.4846855
• 摩尔折射率: 111.4796 cm^3
• 极化性: 42.369934 Å^3
• 极化表面积: 52.98 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: 2.0
• LOG S: -2.59
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5