N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 315269
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(CN(C(=O)CN2C(=O)OC3(C2)CCNCC3)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)CN1CC2(OC1=O)CCNCC2)Cc1c(C)noc1C
• InChI: InChI=1S/C16H24N4O4/c1-11-13(12(2)24-18-11)8-19(3)14(21)9-20-10-16(23-15(20)22)4-6-17-7-5-16/h17H,4-10H2,1-3H3
• InChIKey: IGEDWDGJBGHVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-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: 18.372835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2264915
• LogD (pH = 7.4): -3.2888632
• Log P: -1.0293002
• 摩尔折射率: 87.4559 cm^3
• 极化性: 33.370804 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: 0.17
• LOG S: -3.11
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4