3-hexyl-8-(2-hydroxy-3-methylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 555105
• 分子式: C18H32N2O4
• 平均质量: 340.45768
• 单一同位素质量: 340.23620751
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(C(C)C)O)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)C(C(C)C)O
• InChI: InChI=1S/C18H32N2O4/c1-4-5-6-7-10-20-13-18(24-17(20)23)8-11-19(12-9-18)16(22)15(21)14(2)3/h14-15,21H,4-13H2,1-3H3
• InChIKey: LSQDUDPSVIDNQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(2-hydroxy-3-methylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(2-hydroxy-3-methylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-(2-hydroxy-3-methylbutanoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.94722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.894347
• LogD (pH = 7.4): 1.8943458
• Log P: 1.894347
• 摩尔折射率: 91.7931 cm^3
• 极化性: 36.185814 Å^3
• 极化表面积: 70.08 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.3
• 极化表面积: 70.08 Å^2