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

• ChemBase编号: 609838
• 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)C(n1nccc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(n1cccn1)C)nc[nH]2
• InChI: InChI=1S/C19H26N6O3/c1-14(25-8-3-7-22-25)18(27)23-10-5-19(6-11-23)17-15(20-13-21-17)4-9-24(19)16(26)12-28-2/h3,7-8,13-14H,4-6,9-12H2,1-2H3,(H,20,21)
• InChIKey: GXGSKHACWVEQTM-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-(1H-pyrazol-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-(pyrazol-1-yl)propan-1-one
• 别名: 5-(methoxyacetyl)-1'-[2-(1H-pyrazol-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: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6399924
• LogD (pH = 7.4): -1.1974428
• Log P: -1.1853478
• 摩尔折射率: 113.7137 cm^3
• 极化性: 39.20033 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: -0.22
• LOG S: -3.14
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 4