5-butyl-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: 360187
• 分子式: C19H30N6S
• 平均质量: 374.5467
• 单一同位素质量: 374.22526599
• SMILES: c1(sc(nn1)CCC)N1CCC2(c3c([nH]cn3)CCN2CCCC)CC1
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)c1nnc(s1)CCC)nc[nH]2
• InChI: InChI=1S/C19H30N6S/c1-3-5-10-25-11-7-15-17(21-14-20-15)19(25)8-12-24(13-9-19)18-23-22-16(26-18)6-4-2/h14H,3-13H2,1-2H3,(H,20,21)
• InChIKey: ZFSWXEFKGTUXBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-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-butyl-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-butyl-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: 12.955412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8265263
• LogD (pH = 7.4): 2.3155065
• Log P: 2.8062704
• 摩尔折射率: 108.6669 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.25
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6