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

• ChemBase编号: 863440
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1c3ccn(c3ccc1)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cccc3c1ccn3C)nc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-3-27-12-8-18-20(24-15-23-18)22(27)9-13-26(14-10-22)21(28)17-5-4-6-19-16(17)7-11-25(19)2/h4-7,11,15H,3,8-10,12-14H2,1-2H3,(H,23,24)
• InChIKey: KIBZOGXDAPCWFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(1-methyl-1H-indole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(1-methylindole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[(1-methyl-1H-indol-4-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): -0.33277348
• LogD (pH = 7.4): 1.1466038
• Log P: 1.6241007
• 摩尔折射率: 111.4952 cm^3
• 极化性: 43.107254 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