1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-methyl-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 792346
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C(CN1CCCC1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(CN1CCCC1)C)nc[nH]2
• InChI: InChI=1S/C21H33N5O3/c1-16(13-24-8-3-4-9-24)20(28)25-11-6-21(7-12-25)19-17(22-15-23-19)5-10-26(21)18(27)14-29-2/h15-16H,3-14H2,1-2H3,(H,22,23)
• InChIKey: GYFGOVZGOLICRE-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-methyl-3-(pyrrolidin-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-methyl-3-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(methoxyacetyl)-1'-(2-methyl-3-pyrrolidin-1-ylpropanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.351058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.664741
• LogD (pH = 7.4): -3.1187541
• Log P: -0.779252
• 摩尔折射率: 111.0614 cm^3
• 极化性: 42.764744 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.6
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5