8-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 824750
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: c1(CC(=O)N2CCC3(OC(=O)N(C3)CCCCCC)CC2)c(onc1C)C
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C20H31N3O4/c1-4-5-6-7-10-23-14-20(26-19(23)25)8-11-22(12-9-20)18(24)13-17-15(2)21-27-16(17)3/h4-14H2,1-3H3
• InChIKey: GUHJZXWFMYMRPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3,5-dimethylisoxazol-4-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7851048
• LogD (pH = 7.4): 1.7851516
• Log P: 1.7851522
• 摩尔折射率: 102.5065 cm^3
• 极化性: 39.16249 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.62
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 7