4-[2-(2-methoxy-4-methylphenoxy)ethyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 610127
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C12(N(CCN(C1)CCOc1c(cc(cc1)C)OC)C)CCC(=O)NCC2
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C20H31N3O3/c1-16-4-5-17(18(14-16)25-3)26-13-12-23-11-10-22(2)20(15-23)7-6-19(24)21-9-8-20/h4-5,14H,6-13,15H2,1-3H3,(H,21,24)
• InChIKey: JPJZKFWZZFTKSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.430368
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8894576
• LogD (pH = 7.4): -0.30960858
• Log P: 1.32945
• 摩尔折射率: 102.8089 cm^3
• 极化性: 40.19108 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.51
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5