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

• ChemBase编号: 564285
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(cn(c2c1cccc2)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cn(c3c1cccc3)C)nc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-3-27-11-8-18-20(24-15-23-18)22(27)9-12-26(13-10-22)21(28)17-14-25(2)19-7-5-4-6-16(17)19/h4-7,14-15H,3,8-13H2,1-2H3,(H,23,24)
• InChIKey: PKNQFGQDNLNUTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32991284
• LogD (pH = 7.4): 1.1485822
• Log P: 1.6241007
• 摩尔折射率: 111.4952 cm^3
• 极化性: 43.109814 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.2
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 2