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

• ChemBase编号: 707364
• 分子式: C15H26N2O
• 平均质量: 250.37974
• 单一同位素质量: 250.20451346
• SMILES: C12(C(=O)NCCC2)CN(CC1)CC/C=C(/CC)\C
• Canonical SMILES: CC/C(=C/CCN1CCC2(C1)CCCNC2=O)/C
• InChI: InChI=1S/C15H26N2O/c1-3-13(2)6-4-10-17-11-8-15(12-17)7-5-9-16-14(15)18/h6H,3-5,7-12H2,1-2H3,(H,16,18)/b13-6+
• InChIKey: QLYMJKGHYRRMDO-AWNIVKPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794711
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4683563
• LogD (pH = 7.4): -0.81003916
• Log P: 2.0128784
• 摩尔折射率: 76.1785 cm^3
• 极化性: 29.398012 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.33
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4