1,4-dimethyl-9-{[4-(2-methylpropyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 673379
• 分子式: C21H35N3
• 平均质量: 329.5227
• 单一同位素质量: 329.28309814
• SMILES: C12(N(CCN(C1)C)C)CCN(CC2)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCC2(CC1)CN(C)CCN2C)C
• InChI: InChI=1S/C21H35N3/c1-18(2)15-19-5-7-20(8-6-19)16-24-11-9-21(10-12-24)17-22(3)13-14-23(21)4/h5-8,18H,9-17H2,1-4H3
• InChIKey: UEFSBHCFRWNPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-{[4-(2-methylpropyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-{[4-(2-methylpropyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(4-isobutylbenzyl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7591598
• LogD (pH = 7.4): 0.40643263
• Log P: 3.4019148
• 摩尔折射率: 104.7833 cm^3
• 极化性: 41.067665 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.7
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4