5-cyclopropanecarbonyl-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: 698268
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1sc(nn1)CCC)CC2
• Canonical SMILES: CCCc1nnc(s1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C19H26N6OS/c1-2-3-15-22-23-18(27-15)24-10-7-19(8-11-24)16-14(20-12-21-16)6-9-25(19)17(26)13-4-5-13/h12-13H,2-11H2,1H3,(H,20,21)
• InChIKey: KSWHJGFKOMNGEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-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-cyclopropanecarbonyl-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-(cyclopropylcarbonyl)-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: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0344902
• LogD (pH = 7.4): 1.4769675
• Log P: 1.489062
• 摩尔折射率: 106.4637 cm^3
• 极化性: 39.552654 Å^3
• 极化表面积: 78.01 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: 1.05
• LOG S: -2.91
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4