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

• ChemBase编号: 474465
• 分子式: C19H30N6S
• 平均质量: 374.5467
• 单一同位素质量: 374.22526599
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1sc(nn1)CCC)CC2
• Canonical SMILES: CCCc1nnc(s1)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C19H30N6S/c1-4-5-16-22-23-18(26-16)24-10-7-19(8-11-24)17-15(20-13-21-17)6-9-25(19)12-14(2)3/h13-14H,4-12H2,1-3H3,(H,20,21)
• InChIKey: QBQAACGHIACCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1'-(5-propyl-1,3,4-thiadiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(2-methylpropyl)-1'-(5-propyl-1,3,4-thiadiazol-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-(5-propyl-1,3,4-thiadiazol-2-yl)-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): 0.6392283
• LogD (pH = 7.4): 2.1566641
• Log P: 2.7266746
• 摩尔折射率: 108.5375 cm^3
• 极化性: 40.4767 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.09
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5