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

• ChemBase编号: 830572
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 387.20928157
• SMILES: c1(nc(sc1)CCC)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC2(CC1)N(CCC)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H29N5OS/c1-3-5-17-23-16(13-27-17)19(26)24-11-7-20(8-12-24)18-15(21-14-22-18)6-10-25(20)9-4-2/h13-14H,3-12H2,1-2H3,(H,21,22)
• InChIKey: IXLHBACEXIUPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-1'-(2-propyl-1,3-thiazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-propyl-1'-(2-propyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-propyl-1'-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.038353723
• LogD (pH = 7.4): 1.4956032
• Log P: 2.1369975
• 摩尔折射率: 108.541 cm^3
• 极化性: 41.2205 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.4
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5