7-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 397021
• 分子式: C15H21N3O5
• 平均质量: 323.34434
• 单一同位素质量: 323.14812079
• SMILES: c1(c(c(on1)C)COC)C(=O)N1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C15H21N3O5/c1-10-11(7-21-3)12(16-23-10)13(19)18-6-4-5-15(9-18)8-17(2)14(20)22-15/h4-9H2,1-3H3
• InChIKey: NTEKHBYZPAMZPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[4-(methoxymethyl)-5-methyl-3-isoxazolyl]carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17961031
• LogD (pH = 7.4): 0.17961033
• Log P: 0.17961033
• 摩尔折射率: 81.7623 cm^3
• 极化性: 30.643227 Å^3
• 极化表面积: 85.11 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: 6
• 质子供体: 0
• Log P: -1.42
• LOG S: -1.66
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 3