9-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 499023
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C12(C(=O)NCCN1)CCN(C/C(=C\CC(C)C)/c1ccccc1)CC2
• Canonical SMILES: CC(C/C=C(/c1ccccc1)\CN1CCC2(CC1)NCCNC2=O)C
• InChI: InChI=1S/C21H31N3O/c1-17(2)8-9-19(18-6-4-3-5-7-18)16-24-14-10-21(11-15-24)20(25)22-12-13-23-21/h3-7,9,17,23H,8,10-16H2,1-2H3,(H,22,25)/b19-9+
• InChIKey: XGMYZUALIOQOED-DJKKODMXSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[(2Z)-5-methyl-2-phenylhex-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 14.234996
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.77000296
• LogD (pH = 7.4): 1.2393249
• Log P: 2.5952065
• 摩尔折射率: 103.9826 cm^3
• 极化性: 40.615246 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 3.1
• LOG S: -4.34
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5