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

• ChemBase编号: 505875
• 分子式: C19H30N6S
• 平均质量: 374.5467
• 单一同位素质量: 374.22526599
• SMILES: s1c(nnc1C(C)C)N1CCC2(c3c([nH]cn3)CCN2CC(C)C)CC1
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)c1nnc(s1)C(C)C)nc[nH]2)C
• InChI: InChI=1S/C19H30N6S/c1-13(2)11-25-8-5-15-16(21-12-20-15)19(25)6-9-24(10-7-19)18-23-22-17(26-18)14(3)4/h12-14H,5-11H2,1-4H3,(H,20,21)
• InChIKey: UNVCTWKJQJSWII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1'-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-isopropyl-1,3,4-thiadiazol-2-yl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-(5-isopropyl-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): 0.7430976
• LogD (pH = 7.4): 2.259238
• Log P: 2.8250923
• 摩尔折射率: 108.511 cm^3
• 极化性: 40.476833 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: 2.36
• LOG S: -2.93
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4