1-(4-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}piperidin-1-yl)butan-1-one

• ChemBase编号: 781916
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: N1(CC2(OCC1)CNCCOC2)C1CCN(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C17H31N3O3/c1-2-3-16(21)19-7-4-15(5-8-19)20-9-11-23-17(13-20)12-18-6-10-22-14-17/h15,18H,2-14H2,1H3
• InChIKey: NPTBXDUAUAZCKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-(4-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}piperidin-1-yl)butan-1-one
• 别名: 4-(1-butyrylpiperidin-4-yl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2912374
• LogD (pH = 7.4): -2.025463
• Log P: -0.2288941
• 摩尔折射率: 89.3715 cm^3
• 极化性: 35.510597 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.69
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3