1-[7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4-methylpentane-1,2-dione

• ChemBase编号: 331022
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: C12(C(=O)N(CC3CCCCC3)CCC2)CN(C(=O)C(=O)CC(C)C)CC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CCCCC1)C
• InChI: InChI=1S/C21H34N2O3/c1-16(2)13-18(24)19(25)23-12-10-21(15-23)9-6-11-22(20(21)26)14-17-7-4-3-5-8-17/h16-17H,3-15H2,1-2H3
• InChIKey: KCGAERMPWSRWGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4-methylpentane-1,2-dione
• IUPAC传统名: 1-[7-(cyclohexylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4-methylpentane-1,2-dione
• 别名: 7-(cyclohexylmethyl)-2-(4-methyl-2-oxopentanoyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2045982
• LogD (pH = 7.4): 3.2045994
• Log P: 3.2045994
• 摩尔折射率: 101.7397 cm^3
• 极化性: 39.71789 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.75
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4