2-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one

• ChemBase编号: 715712
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(noc(c1)C)C1N(C(=O)CN2C(=O)CC3(C2)CCCCC3)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C20H29N3O3/c1-15-11-16(21-26-15)17-7-3-6-10-23(17)19(25)13-22-14-20(12-18(22)24)8-4-2-5-9-20/h11,17H,2-10,12-14H2,1H3
• InChIKey: YFWKNQPCJDTOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one
• IUPAC传统名: 2-{2-[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one
• 别名: 2-{2-[2-(5-methylisoxazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.380636
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8077863
• LogD (pH = 7.4): 1.8077875
• Log P: 1.8077875
• 摩尔折射率: 98.2947 cm^3
• 极化性: 37.79945 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.77
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3