3-cyclopentyl-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: 665420
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CCC1CCCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCC1CCCC1)nc[nH]2
• InChI: InChI=1S/C21H32N4O3/c1-28-14-19(27)25-11-8-17-20(23-15-22-17)21(25)9-12-24(13-10-21)18(26)7-6-16-4-2-3-5-16/h15-16H,2-14H2,1H3,(H,22,23)
• InChIKey: UUMIJZSNHFUMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-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: 3-cyclopentyl-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'-(3-cyclopentylpropanoyl)-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.008983098
• LogD (pH = 7.4): 0.43346316
• Log P: 0.44555673
• 摩尔折射率: 106.5948 cm^3
• 极化性: 41.23551 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.65
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5