2-methoxy-1-{1'-[2-(2-methyl-1H-imidazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one

• ChemBase编号: 551430
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)Cn1c(ncc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)Cn1ccnc1C)nc[nH]2
• InChI: InChI=1S/C19H26N6O3/c1-14-20-6-10-24(14)11-16(26)23-8-4-19(5-9-23)18-15(21-13-22-18)3-7-25(19)17(27)12-28-2/h6,10,13H,3-5,7-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: WRSGDIDCTOUXFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{1'-[2-(2-methyl-1H-imidazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{1'-[2-(2-methylimidazol-1-yl)acetyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-(methoxyacetyl)-1'-[(2-methyl-1H-imidazol-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• 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
• Acid pKa: 12.349958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4115717
• LogD (pH = 7.4): -2.184186
• Log P: -1.9537014
• 摩尔折射率: 102.6086 cm^3
• 极化性: 39.131554 Å^3

Provided by Chembridge

• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.58