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

• ChemBase编号: 348861
• 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=C(C)C)CCN(Cc1n(ccn1)CCC)CC2
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)N(CC=C(C)C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H34N6/c1-4-10-27-15-9-23-20(27)16-26-13-7-22(8-14-26)21-19(24-17-25-21)6-12-28(22)11-5-18(2)3/h5,9,15,17H,4,6-8,10-14,16H2,1-3H3,(H,24,25)
• InChIKey: VQVOWFQDGONGTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-1'-[(1-propylimidazol-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(3-methylbut-2-en-1-yl)-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: 12.955201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8920793
• LogD (pH = 7.4): 1.5497913
• Log P: 2.0072079
• 摩尔折射率: 116.0036 cm^3
• 极化性: 44.21381 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: 2.53
• LOG S: -3.14
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 6