3-hexyl-8-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 569869
• 分子式: C19H29N3O5
• 平均质量: 379.45066
• 单一同位素质量: 379.21072104
• SMILES: c1(c(c(on1)C)CO)C(=O)N1CCC2(OC(=O)N(C2)CCCCCC)CC1
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1noc(c1CO)C
• InChI: InChI=1S/C19H29N3O5/c1-3-4-5-6-9-22-13-19(26-18(22)25)7-10-21(11-8-19)17(24)16-15(12-23)14(2)27-20-16/h23H,3-13H2,1-2H3
• InChIKey: BGMFRQATGGJCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-[4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-{[4-(hydroxymethyl)-5-methylisoxazol-3-yl]carbonyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.636731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2921172
• LogD (pH = 7.4): 1.292117
• Log P: 1.2921172
• 摩尔折射率: 100.3075 cm^3
• 极化性: 37.870403 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.37
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7