2-[2-(2-ethylphenoxy)ethyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 513935
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C12(C(=O)N(CCC2)CCO)CN(CC1)CCOc1c(CC)cccc1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)CCOc1ccccc1CC
• InChI: InChI=1S/C20H30N2O3/c1-2-17-6-3-4-7-18(17)25-15-13-21-11-9-20(16-21)8-5-10-22(12-14-23)19(20)24/h3-4,6-7,23H,2,5,8-16H2,1H3
• InChIKey: RTCXEFZWHCRHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-ethylphenoxy)ethyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(2-ethylphenoxy)ethyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(2-ethylphenoxy)ethyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3133678
• LogD (pH = 7.4): 0.021834003
• Log P: 2.054016
• 摩尔折射率: 99.0877 cm^3
• 极化性: 38.606594 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.92
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7