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

• ChemBase编号: 480814
• 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(n1cncc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C(n1cncc1)C)nc[nH]2
• InChI: InChI=1S/C19H26N6O3/c1-14(24-10-6-20-13-24)18(27)23-8-4-19(5-9-23)17-15(21-12-22-17)3-7-25(19)16(26)11-28-2/h6,10,12-14H,3-5,7-9,11H2,1-2H3,(H,21,22)
• InChIKey: RFWLRGMSWQBWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one
• IUPAC传统名: 2-(imidazol-1-yl)-1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]propan-1-one
• 别名: 1'-[2-(1H-imidazol-1-yl)propanoyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4827268
• LogD (pH = 7.4): -1.5763348
• Log P: -1.5080018
• 摩尔折射率: 102.6618 cm^3
• 极化性: 39.20574 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: -0.6
• LOG S: -2.81
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 4