9-(2-fluorobenzoyl)-1-methyl-4-[(2E)-2-methylpent-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 423687
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: C(=O)(c1c(F)cccc1)N1CCC2(N(CCN(C2)C/C(=C/CC)/C)C)CC1
• Canonical SMILES: CC/C=C(/CN1CCN(C2(C1)CCN(CC2)C(=O)c1ccccc1F)C)\C
• InChI: InChI=1S/C22H32FN3O/c1-4-7-18(2)16-25-15-14-24(3)22(17-25)10-12-26(13-11-22)21(27)19-8-5-6-9-20(19)23/h5-9H,4,10-17H2,1-3H3/b18-7+
• InChIKey: CUAKGJKTFFKAQV-CNHKJKLMSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-fluorobenzoyl)-1-methyl-4-[(2E)-2-methylpent-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-(2-fluorobenzoyl)-1-methyl-4-[(2E)-2-methylpent-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(2-fluorobenzoyl)-1-methyl-4-[(2E)-2-methylpent-2-en-1-yl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Log P: 3.0174494
• 摩尔折射率: 110.2562 cm^3
• 极化性: 41.78774 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19121008
• LogD (pH = 7.4): 1.4011749

Provided by Chembridge

• Log P: 2.48
• LOG S: -4.04
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0