8-[5-(hydroxymethyl)furan-2-carbonyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 353324
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)c1oc(cc1)CO)CCC2)Cc1ccncc1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O4/c25-13-17-2-3-18(28-17)20(27)23-11-1-7-21(14-23)8-4-19(26)24(15-21)12-16-5-9-22-10-6-16/h2-3,5-6,9-10,25H,1,4,7-8,11-15H2
• InChIKey: YEIQMFGKWWADTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(hydroxymethyl)furan-2-carbonyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[5-(hydroxymethyl)furan-2-carbonyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[5-(hydroxymethyl)-2-furoyl]-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.641004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07821615
• LogD (pH = 7.4): 0.029767876
• Log P: 0.031387735
• 摩尔折射率: 103.4779 cm^3
• 极化性: 39.3925 Å^3
• 极化表面积: 86.88 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: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -1.76
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4