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

• ChemBase编号: 414545
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1oc(cc1)COC)CC2
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H24N4O4/c1-13(24)23-8-5-15-17(21-12-20-15)19(23)6-9-22(10-7-19)18(25)16-4-3-14(27-16)11-26-2/h3-4,12H,5-11H2,1-2H3,(H,20,21)
• InChIKey: QQAXRMGKEWQDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[5-(methoxymethyl)furan-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethan-1-one
• IUPAC传统名: 1-{1'-[5-(methoxymethyl)furan-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-acetyl-1'-[5-(methoxymethyl)-2-furoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4267831
• LogD (pH = 7.4): -0.98432094
• Log P: -0.9722265
• 摩尔折射率: 98.8701 cm^3
• 极化性: 37.217606 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: -0.14
• LOG S: -3.11
• 极化表面积: 91.67 Å^2
• 可自由旋转的化学键: 3