7-(2-hydroxyethyl)-2-(4-methylpent-3-en-1-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 509218
• 分子式: C16H28N2O2
• 平均质量: 280.40572
• 单一同位素质量: 280.21507815
• SMILES: C12(C(=O)N(CCC2)CCO)CN(CC1)CCC=C(C)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)CCC=C(C)C
• InChI: InChI=1S/C16H28N2O2/c1-14(2)5-3-8-17-10-7-16(13-17)6-4-9-18(11-12-19)15(16)20/h5,19H,3-4,6-13H2,1-2H3
• InChIKey: ISKYEXKJQRWTFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-(4-methylpent-3-en-1-yl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-(4-methylpent-3-en-1-yl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-(4-methyl-3-penten-1-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3807068
• LogD (pH = 7.4): -1.7452599
• Log P: 1.1018838
• 摩尔折射率: 82.7665 cm^3
• 极化性: 31.852737 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.6
• LOG S: -3.47
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5