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

• ChemBase编号: 549747
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CC1CCCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CC1CCCC1)nc[nH]2
• InChI: InChI=1S/C20H30N4O3/c1-27-13-18(26)24-9-6-16-19(22-14-21-16)20(24)7-10-23(11-8-20)17(25)12-15-4-2-3-5-15/h14-15H,2-13H2,1H3,(H,21,22)
• InChIKey: RTLIJWRNZKSSQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-cyclopentylacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[1'-(2-cyclopentylacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-(cyclopentylacetyl)-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): -0.45355204
• LogD (pH = 7.4): -0.011105511
• Log P: 9.88059E-4
• 摩尔折射率: 101.9938 cm^3
• 极化性: 39.400085 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: 1.37
• LOG S: -3.1
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4