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

• ChemBase编号: 762501
• 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)CC)CCN(C(=O)c1oc(cc1)CO)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(o1)CO)nc[nH]2
• InChI: InChI=1S/C19H24N4O4/c1-2-16(25)23-8-5-14-17(21-12-20-14)19(23)6-9-22(10-7-19)18(26)15-4-3-13(11-24)27-15/h3-4,12,24H,2,5-11H2,1H3,(H,20,21)
• InChIKey: RSNWSYWMJCIFJV-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}propan-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}propan-1-one
• 别名: {5-[(5-propionyl-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: 12.328304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3693721
• LogD (pH = 7.4): -0.9269118
• Log P: -0.91481715
• 摩尔折射率: 98.7458 cm^3
• 极化性: 37.148296 Å^3
• 极化表面积: 102.67 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: 2
• Log P: -0.53
• LOG S: -2.77
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 3