5-ethyl-1'-(5-methyl-1H-indole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 619500
• 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)c1[nH]c3c(c1)cc(cc3)C)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cc3c([nH]1)ccc(c3)C)nc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-3-27-9-6-18-20(24-14-23-18)22(27)7-10-26(11-8-22)21(28)19-13-16-12-15(2)4-5-17(16)25-19/h4-5,12-14,25H,3,6-11H2,1-2H3,(H,23,24)
• InChIKey: CGWOOIGUPKVYMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.434802
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.18051335
• LogD (pH = 7.4): 1.3155892
• Log P: 1.8338472
• 摩尔折射率: 111.5172 cm^3
• 极化性: 43.112175 Å^3
• 极化表面积: 68.02 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: 2
• Log P: 1.15
• LOG S: -2.93
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 2