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

• ChemBase编号: 380677
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCc3ncccc3)CCC2)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1ccccn1
• InChI: InChI=1S/C22H27N3O4/c26-14-18-5-6-19(29-18)21(28)25-12-3-9-22(16-25)10-7-20(27)24(15-22)13-8-17-4-1-2-11-23-17/h1-2,4-6,11,26H,3,7-10,12-16H2
• InChIKey: ZATIWFMBZKAYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(hydroxymethyl)furan-2-carbonyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[5-(hydroxymethyl)furan-2-carbonyl]-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[5-(hydroxymethyl)-2-furoyl]-2-(2-pyridin-2-ylethyl)-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): 0.30589935
• LogD (pH = 7.4): 0.34928766
• Log P: 0.34987235
• 摩尔折射率: 107.6551 cm^3
• 极化性: 41.229168 Å^3
• 极化表面积: 86.88 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: 0.25
• LOG S: -2.32
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5