9-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 589907
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: c1(C(=O)N2CCC3(CC2)OCCCC3O)c(C2CC2)ocn1
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C16H22N2O4/c19-12-2-1-9-22-16(12)5-7-18(8-6-16)15(20)13-14(11-3-4-11)21-10-17-13/h10-12,19H,1-9H2
• InChIKey: NTKIAWNODRVGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.117272094
• LogD (pH = 7.4): -0.11727218
• Log P: -0.11727207
• 摩尔折射率: 79.4789 cm^3
• 极化性: 30.389128 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.38
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 2