8-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 641049
• 分子式: C20H32N4O5
• 平均质量: 408.49188
• 单一同位素质量: 408.23727014
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)Cc1c(onc1C)C)CC2)CCN(CCOC)C
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)Cc1c(C)noc1C)C
• InChI: InChI=1S/C20H32N4O5/c1-15-17(16(2)29-21-15)13-18(25)23-7-5-20(6-8-23)14-24(19(26)28-20)10-9-22(3)11-12-27-4/h5-14H2,1-4H3
• InChIKey: SEDBCXIGYAOCOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3,5-dimethylisoxazol-4-yl)acetyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.014094
• LogD (pH = 7.4): -1.2421533
• Log P: -0.4562151
• 摩尔折射率: 108.4935 cm^3
• 极化性: 41.420994 Å^3
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.21
• LOG S: -3.31
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 8