8-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 396179
• 分子式: C14H18ClN3O4
• 平均质量: 327.76342
• 单一同位素质量: 327.09858375
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCc1cc(no1)Cl)CC2)C
• Canonical SMILES: CN1CC2(OC1=O)CCN(CC2)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C14H18ClN3O4/c1-17-9-14(21-13(17)20)4-6-18(7-5-14)12(19)3-2-10-8-11(15)16-22-10/h8H,2-7,9H2,1H3
• InChIKey: IYCIRKHFHWIJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[3-(3-chloroisoxazol-5-yl)propanoyl]-3-methyl-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): 0.27406844
• LogD (pH = 7.4): 0.27406856
• Log P: 0.27406856
• 摩尔折射率: 80.1883 cm^3
• 极化性: 30.373716 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -2.15
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3