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

• ChemBase编号: 644861
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1occc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccco1)nc[nH]2
• InChI: InChI=1S/C18H22N4O4/c1-25-11-15(23)22-7-4-13-16(20-12-19-13)18(22)5-8-21(9-6-18)17(24)14-3-2-10-26-14/h2-3,10,12H,4-9,11H2,1H3,(H,19,20)
• InChIKey: YYEYFRWFCNFVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(furan-2-carbonyl)-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'-(furan-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-(2-furoyl)-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): -1.3966652
• LogD (pH = 7.4): -0.95421946
• Log P: -0.9421259
• 摩尔折射率: 93.8789 cm^3
• 极化性: 35.393715 Å^3
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.14
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 3