1-{1'-[5-(hydroxymethyl)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: 367782
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1oc(cc1)CO)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(o1)CO)nc[nH]2
• InChI: InChI=1S/C19H24N4O5/c1-27-11-16(25)23-7-4-14-17(21-12-20-14)19(23)5-8-22(9-6-19)18(26)15-3-2-13(10-24)28-15/h2-3,12,24H,4-11H2,1H3,(H,20,21)
• InChIKey: NYKOYXDBYOKLHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[5-(hydroxymethyl)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'-[5-(hydroxymethyl)furan-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: (5-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 12.328287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2440138
• LogD (pH = 7.4): -1.8015684
• Log P: -1.7894745
• 摩尔折射率: 100.5723 cm^3
• 极化性: 37.886204 Å^3
• 极化表面积: 111.9 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: 6
• 质子供体: 2
• Log P: -1.16
• LOG S: -2.35
• 极化表面积: 111.9 Å^2
• 可自由旋转的化学键: 4