3,7-dimethyl-11-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3,7,11-triazaspiro[5.6]dodecane

• ChemBase编号: 339783
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: C12(N(CCCN(C1)Cc1ccc(OCC(=C)C)cc1)C)CCN(CC2)C
• Canonical SMILES: CC(=C)COc1ccc(cc1)CN1CCCN(C2(C1)CCN(CC2)C)C
• InChI: InChI=1S/C22H35N3O/c1-19(2)17-26-21-8-6-20(7-9-21)16-25-13-5-12-24(4)22(18-25)10-14-23(3)15-11-22/h6-9H,1,5,10-18H2,2-4H3
• InChIKey: QAJWGAIWZHMNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-11-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3,7,11-triazaspiro[5.6]dodecane
• IUPAC传统名: 3,7-dimethyl-11-({4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-3,7,11-triazaspiro[5.6]dodecane
• 别名: 3,7-dimethyl-11-{4-[(2-methylprop-2-en-1-yl)oxy]benzyl}-3,7,11-triazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.504403
• LogD (pH = 7.4): -0.57057583
• Log P: 2.5892365
• 摩尔折射率: 110.7648 cm^3
• 极化性: 43.39553 Å^3
• 极化表面积: 18.95 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: 0
• Log P: 3.89
• LOG S: -4.12
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5