2-(2-methyl-1H-imidazol-1-yl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one

• ChemBase编号: 856300
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)C(n1c(ncc1)C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)C(n1ccnc1C)C)nc[nH]2)C
• InChI: InChI=1S/C21H32N6O/c1-15(2)13-26-9-5-18-19(24-14-23-18)21(26)6-10-25(11-7-21)20(28)16(3)27-12-8-22-17(27)4/h8,12,14-16H,5-7,9-11,13H2,1-4H3,(H,23,24)
• InChIKey: GBZCSQRPPFCURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one
• IUPAC传统名: 2-(2-methylimidazol-1-yl)-1-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one
• 别名: 5-isobutyl-1'-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.746859
• LogD (pH = 7.4): -0.38732696
• Log P: 0.80659324
• 摩尔折射率: 110.1221 cm^3
• 极化性: 42.29372 Å^3
• 极化表面积: 70.05 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: 1.45
• LOG S: -3.24
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4