3-ethyl-8-[2-(oxan-2-ylmethoxy)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 849631
• 分子式: C17H28N2O5
• 平均质量: 340.41462
• 单一同位素质量: 340.19982201
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)COCC1OCCCC1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C17H28N2O5/c1-2-18-13-17(24-16(18)21)6-8-19(9-7-17)15(20)12-22-11-14-5-3-4-10-23-14/h14H,2-13H2,1H3
• InChIKey: INVIQKPHEOEANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[2-(oxan-2-ylmethoxy)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[2-(oxan-2-ylmethoxy)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 19.817528
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08814328
• LogD (pH = 7.4): 0.08814328
• Log P: 0.08814328
• 摩尔折射率: 87.5835 cm^3
• 极化性: 34.435654 Å^3
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.6
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5