8-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 755147
• 分子式: C21H30N2O
• 平均质量: 326.4757
• 单一同位素质量: 326.23581359
• SMILES: C(=C\CC(C)C)(\CN1CCC2(CC(=O)NC2)CC1)/c1ccccc1
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CCC2(CC1)CNC(=O)C2)C
• InChI: InChI=1S/C21H30N2O/c1-17(2)8-9-19(18-6-4-3-5-7-18)15-23-12-10-21(11-13-23)14-20(24)22-16-21/h3-7,9,17H,8,10-16H2,1-2H3,(H,22,24)/b19-9+
• InChIKey: NATCDZVDMAQYKD-DJKKODMXSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.617606
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.15089689
• LogD (pH = 7.4): 1.8377283
• Log P: 3.216408
• 摩尔折射率: 100.6163 cm^3
• 极化性: 39.09329 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.5
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5