9-{[5-(hydroxymethyl)furan-2-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 840808
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1oc(cc1)CO)CC2)Cc1ccncc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O3/c25-15-19-2-1-18(27-19)14-23-11-7-21(8-12-23)6-3-20(26)24(16-21)13-17-4-9-22-10-5-17/h1-2,4-5,9-10,25H,3,6-8,11-16H2
• InChIKey: ZLXDXUJAADNWJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[5-(hydroxymethyl)furan-2-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[5-(hydroxymethyl)furan-2-yl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[5-(hydroxymethyl)-2-furyl]methyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.726013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3637002
• LogD (pH = 7.4): -0.4885596
• Log P: 0.5188846
• 摩尔折射率: 103.3028 cm^3
• 极化性: 39.87799 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.08
• LOG S: -1.97
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5