N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 735726
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: C1(=O)N(CC(=O)N(Cc2onc(c2)CC)C)CC2(O1)CCNCC2
• Canonical SMILES: CCc1noc(c1)CN(C(=O)CN1CC2(OC1=O)CCNCC2)C
• InChI: InChI=1S/C16H24N4O4/c1-3-12-8-13(24-18-12)9-19(2)14(21)10-20-11-16(23-15(20)22)4-6-17-7-5-16/h8,17H,3-7,9-11H2,1-2H3
• InChIKey: JPJAZIBREZQBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-[(3-ethylisoxazol-5-yl)methyl]-N-methyl-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.352951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8054767
• LogD (pH = 7.4): -2.867887
• Log P: -0.60832465
• 摩尔折射率: 86.8106 cm^3
• 极化性: 33.444614 Å^3
• 极化表面积: 87.91 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: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.17
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5