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

• ChemBase编号: 453237
• 分子式: C21H33N5O3
• 平均质量: 403.51842
• 单一同位素质量: 403.25833994
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CCCN1CCCC1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCCN1CCCC1)nc[nH]2
• InChI: InChI=1S/C21H33N5O3/c1-29-15-19(28)26-12-6-17-20(23-16-22-17)21(26)7-13-25(14-8-21)18(27)5-4-11-24-9-2-3-10-24/h16H,2-15H2,1H3,(H,22,23)
• InChIKey: SCXRPDSQCNSLNW-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]-4-(pyrrolidin-1-yl)butan-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]-4-(pyrrolidin-1-yl)butan-1-one
• 别名: 5-(methoxyacetyl)-1'-(4-pyrrolidin-1-ylbutanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8745966
• LogD (pH = 7.4): -3.1511815
• Log P: -1.0335771
• 摩尔折射率: 111.2419 cm^3
• 极化性: 42.764744 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.49
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 6