4-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 658374
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C12(N(CCN(C1)Cc1cc(c(cc1C)OC)C)C)CCN(C(=O)CC2)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C21H33N3O2/c1-16-13-19(26-5)17(2)12-18(16)14-24-11-10-23(4)21(15-24)7-6-20(25)22(3)9-8-21/h12-13H,6-11,14-15H2,1-5H3
• InChIKey: IMQYQBQFEMIPKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(4-methoxy-2,5-dimethylphenyl)methyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(4-methoxy-2,5-dimethylbenzyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1020863
• LogD (pH = 7.4): 0.44980195
• Log P: 2.146971
• 摩尔折射率: 106.8072 cm^3
• 极化性: 41.277756 Å^3
• 极化表面积: 36.02 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: 2.11
• LOG S: -3.62
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3