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

• ChemBase编号: 379130
• 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(OCC)cccc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CCOc1ccccc1OCCN1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C21H33N3O3/c1-4-26-18-7-5-6-8-19(18)27-16-15-24-14-13-23(3)21(17-24)10-9-20(25)22(2)12-11-21/h5-8H,4,9-17H2,1-3H3
• InChIKey: RLIGNBONAKUDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-ethoxyphenoxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(2-ethoxyphenoxy)ethyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[2-(2-ethoxyphenoxy)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): -1.7319832
• LogD (pH = 7.4): -0.078802146
• Log P: 1.3965127
• 摩尔折射率: 107.413 cm^3
• 极化性: 42.10963 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.58
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 6