2-benzyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 550638
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1oc(cc1)CO)CCC2)Cc1ccccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c25-15-20-8-7-19(27-20)14-23-12-4-10-22(16-23)11-9-21(26)24(17-22)13-18-5-2-1-3-6-18/h1-3,5-8,25H,4,9-17H2
• InChIKey: LZNBXDWYUPNWSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-benzyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-benzyl-8-{[5-(hydroxymethyl)-2-furyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.726013
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7987706
• LogD (pH = 7.4): 0.9743138
• Log P: 1.8924645
• 摩尔折射率: 105.3057 cm^3
• 极化性: 40.77114 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: 1.71
• LOG S: -3.35
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5