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

• ChemBase编号: 322203
• 分子式: C19H26ClN3O3
• 平均质量: 379.88104
• 单一同位素质量: 379.16626939
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCc1cc(no1)Cl)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)CCc1onc(c1)Cl)C
• InChI: InChI=1S/C19H26ClN3O3/c1-14(2)5-8-23-13-19(12-18(23)25)6-9-22(10-7-19)17(24)4-3-15-11-16(20)21-26-15/h5,11H,3-4,6-10,12-13H2,1-2H3
• InChIKey: GWDGGXRCJILUHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[3-(3-chloroisoxazol-5-yl)propanoyl]-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4500535
• LogD (pH = 7.4): 1.4500539
• Log P: 1.4500539
• 摩尔折射率: 102.6011 cm^3
• 极化性: 38.51037 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.92
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5