2-[2-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]-N,N-dimethylacetamide

• ChemBase编号: 737842
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(OCC(=O)N(C)C)cccc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ccccc1OCC(=O)N(C)C
• InChI: InChI=1S/C20H29N3O4/c1-4-23-15-20(27-19(23)25)9-11-22(12-10-20)13-16-7-5-6-8-17(16)26-14-18(24)21(2)3/h5-8H,4,9-15H2,1-3H3
• InChIKey: CNXSNPDZIAQZOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]-N,N-dimethylacetamide
• IUPAC传统名: 2-[2-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)phenoxy]-N,N-dimethylacetamide
• 别名: 2-{2-[(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]phenoxy}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 16.648508
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6646595
• LogD (pH = 7.4): 0.10482558
• Log P: 0.85740745
• 摩尔折射率: 102.7792 cm^3
• 极化性: 39.979176 Å^3
• 极化表面积: 62.32 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: 0.91
• LOG S: -2.71
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6