5-ethyl-1'-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 550296
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cc(n(c1C)CC)C)nc[nH]2
• InChI: InChI=1S/C21H31N5O/c1-5-25-10-7-18-19(23-14-22-18)21(25)8-11-24(12-9-21)20(27)17-13-15(3)26(6-2)16(17)4/h13-14H,5-12H2,1-4H3,(H,22,23)
• InChIKey: GSZUFLFXUZIQNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-[(1-ethyl-2,5-dimethyl-1H-pyrrol-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): -0.61494637
• LogD (pH = 7.4): 0.8702372
• Log P: 1.3611534
• 摩尔折射率: 110.2155 cm^3
• 极化性: 40.97146 Å^3
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.24
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 3