2-{[5-(hydroxymethyl)furan-2-yl]methyl}-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 476035
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C12(C(=O)N(Cc3ccc(cc3)C(C)C)CCC2)CN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(C1)CCCN(C2=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C24H32N2O3/c1-18(2)20-6-4-19(5-7-20)14-26-12-3-10-24(23(26)28)11-13-25(17-24)15-21-8-9-22(16-27)29-21/h4-9,18,27H,3,10-17H2,1-2H3
• InChIKey: QMAUCPUHBWGOEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(hydroxymethyl)furan-2-yl]methyl}-7-{[4-(propan-2-yl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[5-(hydroxymethyl)furan-2-yl]methyl}-7-[(4-isopropylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[5-(hydroxymethyl)-2-furyl]methyl}-7-(4-isopropylbenzyl)-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): -0.16152892
• LogD (pH = 7.4): 1.4228023
• Log P: 3.0489318
• 摩尔折射率: 115.1013 cm^3
• 极化性: 44.37538 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.9
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5