1-{1'-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 494750
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1nc(sc1)NC)CC2
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C17H22N6O2S/c1-11(24)23-6-3-12-14(20-10-19-12)17(23)4-7-22(8-5-17)15(25)13-9-26-16(18-2)21-13/h9-10H,3-8H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: GKQQERQGQSKRAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 1-{1'-[2-(methylamino)-1,3-thiazole-4-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 4-[(5-acetyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.349915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0811442
• LogD (pH = 7.4): -0.6386743
• Log P: -0.62657976
• 摩尔折射率: 99.5381 cm^3
• 极化性: 36.760826 Å^3
• 极化表面积: 94.22 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: 2
• Log P: -1.49
• LOG S: -1.96
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 2