1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 491692
• 分子式: C17H23N7O2S
• 平均质量: 389.47522
• 单一同位素质量: 389.16339401
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)CSc1n(cnn1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CSc1nncn1C
• InChI: InChI=1S/C17H23N7O2S/c1-12(25)24-6-3-13-15(19-10-18-13)17(24)4-7-23(8-5-17)14(26)9-27-16-21-20-11-22(16)2/h10-11H,3-9H2,1-2H3,(H,18,19)
• InChIKey: RIKDGTNRJGGESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 5-acetyl-1'-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3166435
• LogD (pH = 7.4): -1.874059
• Log P: -1.8619629
• 摩尔折射率: 104.3105 cm^3
• 极化性: 38.804653 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -3.17
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 3