1,4-dimethyl-9-[(2,4,5-trimethylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 377890
• 分子式: C20H33N3
• 平均质量: 315.49612
• 单一同位素质量: 315.26744807
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1cc(c(cc1C)C)C)CC2
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1cc(C)c(cc1C)C)C
• InChI: InChI=1S/C20H33N3/c1-16-12-18(3)19(13-17(16)2)14-23-8-6-20(7-9-23)15-21(4)10-11-22(20)5/h12-13H,6-11,14-15H2,1-5H3
• InChIKey: WOPQMIKAKHNAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-[(2,4,5-trimethylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-[(2,4,5-trimethylphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,4-dimethyl-9-(2,4,5-trimethylbenzyl)-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): -2.8638937
• LogD (pH = 7.4): 0.30860406
• Log P: 3.2526011
• 摩尔折射率: 101.1151 cm^3
• 极化性: 39.0604 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.18
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 2