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

• ChemBase编号: 864039
• 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)CCn1c(ncc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCn1ccnc1C)nc[nH]2
• InChI: InChI=1S/C20H28N6O3/c1-15-21-7-12-24(15)8-4-17(27)25-10-5-20(6-11-25)19-16(22-14-23-19)3-9-26(20)18(28)13-29-2/h7,12,14H,3-6,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: RSRVEQSAOLYEJU-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]-3-(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]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 5-(methoxyacetyl)-1'-[3-(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

• 摩尔折射率: 107.308 cm^3
• 极化性: 40.96381 Å^3
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.349958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.183698
• LogD (pH = 7.4): -1.9724965
• Log P: -1.7166886

Provided by Chembridge

• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.7
• LOG S: -2.83