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

• ChemBase编号: 413254
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: s1c(nnc1C(C)C)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)c1nnc(s1)C(C)C)nc[nH]2
• InChI: InChI=1S/C18H28N6S/c1-4-8-24-9-5-14-15(20-12-19-14)18(24)6-10-23(11-7-18)17-22-21-16(25-17)13(2)3/h12-13H,4-11H2,1-3H3,(H,19,20)
• InChIKey: PXMHHXUIMSVERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]-5-propyl-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-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(5-isopropyl-1,3,4-thiadiazol-2-yl)-5-propyl-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): 0.6644628
• LogD (pH = 7.4): 2.0881007
• Log P: 2.4601195
• 摩尔折射率: 104.0394 cm^3
• 极化性: 38.638786 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: 2.02
• LOG S: -2.54
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4