2-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 592603
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)Cc2c(onc2C)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H27N3O4/c1-13-15(14(2)25-19-13)11-16(22)21-8-6-18(12-21)5-4-7-20(17(18)23)9-10-24-3/h4-12H2,1-3H3
• InChIKey: CLCVQSACBIMBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3,5-dimethyl-4-isoxazolyl)acetyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14823376
• LogD (pH = 7.4): -0.14818655
• Log P: -0.14818595
• 摩尔折射率: 93.8208 cm^3
• 极化性: 35.49955 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.31
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5