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

• ChemBase编号: 794195
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1[nH]c3c(c1C)cc(cc3)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1[nH]c3c(c1C)cc(cc3)C)nc[nH]2
• InChI: InChI=1S/C23H31N5/c1-4-28-10-7-20-22(25-15-24-20)23(28)8-11-27(12-9-23)14-21-17(3)18-13-16(2)5-6-19(18)26-21/h5-6,13,15,26H,4,7-12,14H2,1-3H3,(H,24,25)
• InChIKey: LKDVCALZDHFPQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955386
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.57872885
• LogD (pH = 7.4): 2.1148362
• Log P: 2.9906728
• 摩尔折射率: 116.2293 cm^3
• 极化性: 45.45173 Å^3
• 极化表面积: 50.95 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: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -3.37
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 3