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

• ChemBase编号: 659678
• 分子式: C20H35N3O4
• 平均质量: 381.5096
• 单一同位素质量: 381.26275662
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN1CCC(CC1)O)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)CN1CCC(CC1)O
• InChI: InChI=1S/C20H35N3O4/c1-2-3-4-5-10-23-16-20(27-19(23)26)8-13-22(14-9-20)18(25)15-21-11-6-17(24)7-12-21/h17,24H,2-16H2,1H3
• InChIKey: RIIPGJFWTSFACW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4468412
• LogD (pH = 7.4): 0.15506686
• Log P: 0.4648936
• 摩尔折射率: 103.7547 cm^3
• 极化性: 40.665775 Å^3
• 极化表面积: 73.32 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: 1
• Log P: 2.03
• LOG S: -3.71
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7