1'-[(8-methoxy-2H-chromen-3-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 670665
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(CC1=Cc3c(OC1)c(OC)ccc3)CC2
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H28N4O2/c1-25-9-6-18-21(24-15-23-18)22(25)7-10-26(11-8-22)13-16-12-17-4-3-5-19(27-2)20(17)28-14-16/h3-5,12,15H,6-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: ZMGSWNBFXOMDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(8-methoxy-2H-chromen-3-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-[(8-methoxy-2H-chromen-3-yl)methyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(8-methoxy-2H-chromen-3-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2196589
• LogD (pH = 7.4): 0.16804673
• Log P: 1.3639994
• 摩尔折射率: 111.4747 cm^3
• 极化性: 42.648838 Å^3
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.96
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 3