2-[2-(2,3-dimethylphenoxy)ethyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 435656
• 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(c(ccc1)C)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)CCOc1cccc(c1C)C
• InChI: InChI=1S/C20H30N2O3/c1-16-5-3-6-18(17(16)2)25-14-12-21-10-8-20(15-21)7-4-9-22(11-13-23)19(20)24/h3,5-6,23H,4,7-15H2,1-2H3
• InChIKey: PGMXWFGPLKDTGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2,3-dimethylphenoxy)ethyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(2,3-dimethylphenoxy)ethyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-(2,3-dimethylphenoxy)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): -1.2513958
• LogD (pH = 7.4): 0.06532934
• Log P: 2.1228688
• 摩尔折射率: 99.5279 cm^3
• 极化性: 38.530357 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.86
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6