9-[5-(hydroxymethyl)furan-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 837389
• 分子式: C21H26N4O4
• 平均质量: 398.45554
• 单一同位素质量: 398.19540533
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1oc(cc1)CO)CC2)Cc1ncc(nc1)C
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C21H26N4O4/c1-15-10-23-16(11-22-15)12-25-14-21(5-4-19(25)27)6-8-24(9-7-21)20(28)18-3-2-17(13-26)29-18/h2-3,10-11,26H,4-9,12-14H2,1H3
• InChIKey: YPTLCSBLTDBKTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[5-(hydroxymethyl)furan-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[5-(hydroxymethyl)furan-2-carbonyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[5-(hydroxymethyl)-2-furoyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.641053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1293653
• LogD (pH = 7.4): -1.1293505
• Log P: -1.1293501
• 摩尔折射率: 105.5443 cm^3
• 极化性: 40.291576 Å^3
• 极化表面积: 99.77 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: 1
• Log P: -0.97
• LOG S: -2.59
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4