1'-(5-ethylthiophene-2-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 573473
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1sc(cc1)CC)CC2
• Canonical SMILES: CCc1ccc(s1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C21H30N4OS/c1-4-16-5-6-18(27-16)20(26)24-11-8-21(9-12-24)19-17(22-14-23-19)7-10-25(21)13-15(2)3/h5-6,14-15H,4,7-13H2,1-3H3,(H,22,23)
• InChIKey: GONLZBLGWLGTMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-ethylthiophene-2-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-ethylthiophene-2-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5-ethyl-2-thienyl)carbonyl]-5-isobutyl-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): 0.7035879
• LogD (pH = 7.4): 2.272047
• Log P: 3.1924686
• 摩尔折射率: 110.9778 cm^3
• 极化性: 42.086975 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.33
• LOG S: -4.86
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4