7-methyl-3-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 537805
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1c(OCC(=C)C)cccc1)CC2
• Canonical SMILES: CC(=C)COc1ccccc1CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C21H31N3O2/c1-17(2)16-26-19-8-5-4-7-18(19)15-24-13-9-21(10-14-24)20(25)22-11-6-12-23(21)3/h4-5,7-8H,1,6,9-16H2,2-3H3,(H,22,25)
• InChIKey: GMGOCIOXQBLMNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.102974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1498468
• LogD (pH = 7.4): 0.3840372
• Log P: 1.7696873
• 摩尔折射率: 105.6994 cm^3
• 极化性: 41.193737 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.94
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5