4-[(2-methoxy-4-methylphenyl)methyl]-N,N,1-trimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 849844
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C(=O)(N1CCC2(N(CCN(C2)Cc2c(cc(cc2)C)OC)C)CC1)N(C)C
• Canonical SMILES: COc1cc(C)ccc1CN1CCN(C2(C1)CCN(CC2)C(=O)N(C)C)C
• InChI: InChI=1S/C21H34N4O2/c1-17-6-7-18(19(14-17)27-5)15-24-13-12-23(4)21(16-24)8-10-25(11-9-21)20(26)22(2)3/h6-7,14H,8-13,15-16H2,1-5H3
• InChIKey: AUPJWICBMZAPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxy-4-methylphenyl)methyl]-N,N,1-trimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 4-[(2-methoxy-4-methylphenyl)methyl]-N,N,1-trimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide
• 别名: 4-(2-methoxy-4-methylbenzyl)-N,N,1-trimethyl-1,4,9-triazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5480945
• LogD (pH = 7.4): 0.18412967
• Log P: 1.4087881
• 摩尔折射率: 110.2372 cm^3
• 极化性: 42.48756 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.74
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 3