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

• ChemBase编号: 762557
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: s1c(nnc1c1ccccc1)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)c1nnc(s1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C19H22N6S/c1-24-10-7-15-16(21-13-20-15)19(24)8-11-25(12-9-19)18-23-22-17(26-18)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,20,21)
• InChIKey: ARGLXZFSPYWNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-(5-phenyl-1,3,4-thiadiazol-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-(5-phenyl-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: 12.955619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9269273
• LogD (pH = 7.4): 2.0839455
• Log P: 2.2389724
• 摩尔折射率: 116.2263 cm^3
• 极化性: 39.775585 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.79
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2