3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-propanoyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 762203
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC)CC2)CCN(CCc1ccccc1)C
• Canonical SMILES: CCC(=O)N1CCC2(CC1)CN(C(=O)O2)CCN(CCc1ccccc1)C
• InChI: InChI=1S/C21H31N3O3/c1-3-19(25)23-13-10-21(11-14-23)17-24(20(26)27-21)16-15-22(2)12-9-18-7-5-4-6-8-18/h4-8H,3,9-17H2,1-2H3
• InChIKey: GWBLRQKAWZIDOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-propanoyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-propanoyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-propionyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0966787
• LogD (pH = 7.4): 0.6554046
• Log P: 1.7746139
• 摩尔折射率: 105.5394 cm^3
• 极化性: 41.055256 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 2.73
• LOG S: -4.25
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7