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

• ChemBase编号: 856234
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)[C@@H](c1ccccc1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)[C@@H](c1ccccc1)C)nc[nH]2
• InChI: InChI=1S/C22H28N4O3/c1-16(17-6-4-3-5-7-17)21(28)25-12-9-22(10-13-25)20-18(23-15-24-20)8-11-26(22)19(27)14-29-2/h3-7,15-16H,8-14H2,1-2H3,(H,23,24)/t16-/m1/s1
• InChIKey: RACFSIYZXWBVAO-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-phenylpropan-1-one
• IUPAC传统名: (2R)-1-[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-2-phenylpropan-1-one
• 别名: 5-(methoxyacetyl)-1'-[(2R)-2-phenylpropanoyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06623968
• LogD (pH = 7.4): 0.5086856
• Log P: 0.52077913
• 摩尔折射率: 110.1139 cm^3
• 极化性: 42.333847 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.29
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4