1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 628569
• 分子式: C14H25N3O4
• 平均质量: 299.366
• 单一同位素质量: 299.1845063
• SMILES: N1(C(=O)CCN2OCCC2)CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)CCN1CCCO1
• InChI: InChI=1S/C14H25N3O4/c18-13(2-5-17-4-1-7-21-17)16-6-9-20-14(11-16)10-15-3-8-19-12-14/h15H,1-12H2
• InChIKey: DFXXBPQSYIOUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 4-(3-isoxazolidin-2-ylpropanoyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.7957625
• LogD (pH = 7.4): -3.3044815
• Log P: -1.7707937
• 摩尔折射率: 76.6695 cm^3
• 极化性: 30.725832 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.12
• LOG S: -1.74
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3