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

• ChemBase编号: 821513
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC2(C1)CCCN(C2=O)CC(C)(C)C
• InChI: InChI=1S/C19H30N2O3/c1-18(2,3)13-21-9-4-7-19(17(21)23)8-10-20(14-19)11-15-5-6-16(12-22)24-15/h5-6,22H,4,7-14H2,1-3H3
• InChIKey: SKSSHWUFGXWLPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-{[5-(hydroxymethyl)furan-2-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-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): -1.497982
• LogD (pH = 7.4): 0.09652918
• Log P: 1.7017536
• 摩尔折射率: 94.4402 cm^3
• 极化性: 36.709003 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: 2.13
• LOG S: -1.99
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5