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

• ChemBase编号: 631428
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: C1(=O)N(CC(=O)N(Cc2noc(c2)C)C)CC2(O1)CCNCC2
• Canonical SMILES: CN(C(=O)CN1CC2(OC1=O)CCNCC2)Cc1noc(c1)C
• InChI: InChI=1S/C15H22N4O4/c1-11-7-12(17-23-11)8-18(2)13(20)9-19-10-15(22-14(19)21)3-5-16-6-4-15/h7,16H,3-6,8-10H2,1-2H3
• InChIKey: DLZMJFGWEOQORQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.357769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2763486
• LogD (pH = 7.4): -3.338761
• Log P: -1.0791986
• 摩尔折射率: 82.3422 cm^3
• 极化性: 31.620604 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.61
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4