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

• ChemBase编号: 363135
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C(n1c(ncc1)C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(n1ccnc1C)C)nc[nH]2
• InChI: InChI=1S/C20H28N6O3/c1-14(25-11-7-21-15(25)2)19(28)24-9-5-20(6-10-24)18-16(22-13-23-18)4-8-26(20)17(27)12-29-3/h7,11,13-14H,4-6,8-10,12H2,1-3H3,(H,22,23)
• InChIKey: WVFWXJWLXFDHMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-(2-methylimidazol-1-yl)propan-1-one
• 别名: 5-(methoxyacetyl)-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: 12.349958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.838994
• LogD (pH = 7.4): -1.6062164
• Log P: -1.3849372
• 摩尔折射率: 107.1025 cm^3
• 极化性: 40.963028 Å^3
• 极化表面积: 96.35 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: -0.52
• LOG S: -2.98
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 4