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

• ChemBase编号: 663793
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(Cc1n(c3c(c1)cccc3)C)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1cc3c(n1C)cccc3)nc[nH]2
• InChI: InChI=1S/C23H31N5/c1-3-11-28-12-8-20-22(25-17-24-20)23(28)9-13-27(14-10-23)16-19-15-18-6-4-5-7-21(18)26(19)2/h4-7,15,17H,3,8-14,16H2,1-2H3,(H,24,25)
• InChIKey: LXLYFPRXICABAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8038584
• LogD (pH = 7.4): 1.8636392
• Log P: 2.7100286
• 摩尔折射率: 115.5676 cm^3
• 极化性: 45.529915 Å^3
• 极化表面积: 40.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.38
• 极化表面积: 40.09 Å^2
• 可自由旋转的化学键: 4