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

• ChemBase编号: 649985
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)C(=O)CC(C)C)CC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC2(C1)CCCN(C2=O)CC1CC1)C
• InChI: InChI=1S/C18H28N2O3/c1-13(2)10-15(21)16(22)20-9-7-18(12-20)6-3-8-19(17(18)23)11-14-4-5-14/h13-14H,3-12H2,1-2H3
• InChIKey: HVGNWYWLXMEMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4-methylpentane-1,2-dione
• IUPAC传统名: 1-[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-4-methylpentane-1,2-dione
• 别名: 7-(cyclopropylmethyl)-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): 1.870892
• LogD (pH = 7.4): 1.8708934
• Log P: 1.8708934
• 摩尔折射率: 87.9367 cm^3
• 极化性: 34.205826 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: 0.99
• LOG S: -2.38
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5