1'-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 544317
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1sc(nn1)CC)CC2
• Canonical SMILES: CCc1nnc(s1)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C18H28N6S/c1-4-15-21-22-17(25-15)23-9-6-18(7-10-23)16-14(19-12-20-16)5-8-24(18)11-13(2)3/h12-13H,4-11H2,1-3H3,(H,19,20)
• InChIKey: NUCARORXAQTGQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19311078
• LogD (pH = 7.4): 1.7109116
• Log P: 2.282106
• 摩尔折射率: 103.9365 cm^3
• 极化性: 38.638615 Å^3
• 极化表面积: 60.94 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.54
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4