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

• ChemBase编号: 501899
• 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(Cc1[nH]c3c(c1C)cccc3)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1[nH]c3c(c1C)cccc3)nc[nH]2
• InChI: InChI=1S/C23H31N5/c1-3-11-28-12-8-20-22(25-16-24-20)23(28)9-13-27(14-10-23)15-21-17(2)18-6-4-5-7-19(18)26-21/h4-7,16,26H,3,8-15H2,1-2H3,(H,24,25)
• InChIKey: LLLJIROTUWTFOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(3-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'-[(3-methyl-1H-indol-2-yl)methyl]-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(3-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: 12.955355
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5201924
• LogD (pH = 7.4): 2.1494017
• Log P: 2.999774
• 摩尔折射率: 115.7121 cm^3
• 极化性: 45.53337 Å^3
• 极化表面积: 50.95 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: 2
• Log P: 2.91
• LOG S: -3.43
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 4