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

• ChemBase编号: 659637
• 分子式: C14H25N3O3
• 平均质量: 283.3666
• 单一同位素质量: 283.18959168
• SMILES: N1(C(=O)CN2CCCC2)CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)CN1CCCC1
• InChI: InChI=1S/C14H25N3O3/c18-13(9-16-4-1-2-5-16)17-6-8-20-14(11-17)10-15-3-7-19-12-14/h15H,1-12H2
• InChIKey: ZXIBNIKIHQVFIC-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}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}-2-(pyrrolidin-1-yl)ethanone
• 别名: 4-(pyrrolidin-1-ylacetyl)-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): -6.359722
• LogD (pH = 7.4): -3.1492157
• Log P: -1.1035088
• 摩尔折射率: 75.6625 cm^3
• 极化性: 30.001251 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.65
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2