3-hexyl-8-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 615222
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1onc(c1)C)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)Cc1onc(c1)C
• InChI: InChI=1S/C18H29N3O3/c1-3-4-5-6-9-21-14-18(23-17(21)22)7-10-20(11-8-18)13-16-12-15(2)19-24-16/h12H,3-11,13-14H2,1-2H3
• InChIKey: NFGDUNHGZOPIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-[(3-methyl-1,2-oxazol-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(3-methylisoxazol-5-yl)methyl]-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): 0.048975144
• LogD (pH = 7.4): 1.7348486
• Log P: 2.168831
• 摩尔折射率: 92.8538 cm^3
• 极化性: 35.84085 Å^3
• 极化表面积: 58.81 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: 2.97
• LOG S: -3.17
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7