2-butoxy-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}ethan-1-one

• ChemBase编号: 716188
• 分子式: C14H26N2O4
• 平均质量: 286.36724
• 单一同位素质量: 286.18925732
• SMILES: N1(C(=O)COCCCC)CC2(OCC1)CNCCOC2
• Canonical SMILES: CCCCOCC(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C14H26N2O4/c1-2-3-6-18-9-13(17)16-5-8-20-14(11-16)10-15-4-7-19-12-14/h15H,2-12H2,1H3
• InChIKey: SRLPZBLKSDJKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}ethan-1-one
• IUPAC传统名: 2-butoxy-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}ethanone
• 别名: 4-(butoxyacetyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• Acid pKa: 19.77436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2758303
• LogD (pH = 7.4): -1.7847124
• Log P: -0.25102726
• 摩尔折射率: 75.0195 cm^3
• 极化性: 29.911898 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 0.85
• LOG S: -2.02
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5