5-methyl-1'-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 736456
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)C1Cc3c(CC1)cccc3)CC2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H28N4O/c1-25-11-8-19-20(24-15-23-19)22(25)9-12-26(13-10-22)21(27)18-7-6-16-4-2-3-5-17(16)14-18/h2-5,15,18H,6-14H2,1H3,(H,23,24)
• InChIKey: JGOORBFCHLTXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-(1,2,3,4-tetrahydronaphthalen-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20506476
• LogD (pH = 7.4): 1.6110864
• Log P: 1.9622705
• 摩尔折射率: 107.2293 cm^3
• 极化性: 41.142567 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1