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

• ChemBase编号: 528027
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C12(N(CCN(C1)CCOc1c(cc(cc1)C)OC)C)CCN(C(=O)CC2)C
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C21H33N3O3/c1-17-5-6-18(19(15-17)26-4)27-14-13-24-12-11-23(3)21(16-24)8-7-20(25)22(2)10-9-21/h5-6,15H,7-14,16H2,1-4H3
• InChIKey: DCOGQJWSBGVDDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5781422
• LogD (pH = 7.4): 0.07334826
• Log P: 1.5531261
• 摩尔折射率: 107.7056 cm^3
• 极化性: 42.032234 Å^3
• 极化表面积: 45.25 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: 0
• Log P: 1.85
• LOG S: -3.52
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5