N,N-bis(1,3-oxazol-4-ylmethyl)-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 634461
• 分子式: C17H21N5O5
• 平均质量: 375.37914
• 单一同位素质量: 375.1542688
• SMILES: C1(=O)N(CC(=O)N(Cc2ncoc2)Cc2ncoc2)CC2(O1)CCNCC2
• Canonical SMILES: O=C(N(Cc1ncoc1)Cc1ncoc1)CN1CC2(OC1=O)CCNCC2
• InChI: InChI=1S/C17H21N5O5/c23-15(7-22-10-17(27-16(22)24)1-3-18-4-2-17)21(5-13-8-25-11-19-13)6-14-9-26-12-20-14/h8-9,11-12,18H,1-7,10H2
• InChIKey: DFEDQOZSVXPYGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-{2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)-2-(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.260145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.150728
• LogD (pH = 7.4): -4.21314
• Log P: -1.9535775
• 摩尔折射率: 91.2597 cm^3
• 极化性: 35.4997 Å^3
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.41
• 极化表面积: 113.94 Å^2
• 可自由旋转的化学键: 6