7-(cyclohexylmethyl)-2-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 763742
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(C1)CCCN(C2=O)CC1CCCCC1
• InChI: InChI=1S/C21H32N2O3/c24-15-19-8-7-18(26-19)14-22-12-10-21(16-22)9-4-11-23(20(21)25)13-17-5-2-1-3-6-17/h7-8,17,24H,1-6,9-16H2
• InChIKey: UTSSRXDKUDNTCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclohexylmethyl)-2-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclohexylmethyl)-2-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclohexylmethyl)-2-{[5-(hydroxymethyl)-2-furyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.72602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.006002
• LogD (pH = 7.4): 0.58850837
• Log P: 2.193733
• 摩尔折射率: 102.0429 cm^3
• 极化性: 39.662663 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.0
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5