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

• ChemBase编号: 574377
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)C(Cn1ncnc1)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(Cn1cncn1)C)nc[nH]2
• InChI: InChI=1S/C19H27N7O2/c1-3-16(27)26-7-4-15-17(22-12-21-15)19(26)5-8-24(9-6-19)18(28)14(2)10-25-13-20-11-23-25/h11-14H,3-10H2,1-2H3,(H,21,22)
• InChIKey: OJUYTRJYDPIMFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2407721
• LogD (pH = 7.4): -0.7980727
• Log P: -0.78597534
• 摩尔折射率: 115.8413 cm^3
• 极化性: 39.457508 Å^3
• 极化表面积: 100.01 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: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.94
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4