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

• ChemBase编号: 628414
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C12(N(CCN(C1)CCOc1c(CC)cccc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCc1ccccc1OCCN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C21H33N3O2/c1-4-18-7-5-6-8-19(18)26-16-15-24-14-13-23(3)21(17-24)10-9-20(25)22(2)12-11-21/h5-8H,4,9-17H2,1-3H3
• InChIKey: PCZYETNIJDSVFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-ethylphenoxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(2-ethylphenoxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[2-(2-ethylphenoxy)ethyl]-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): -1.0042162
• LogD (pH = 7.4): 0.6286648
• Log P: 2.155366
• 摩尔折射率: 105.8434 cm^3
• 极化性: 41.359715 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.01
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5