1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 505590
• 分子式: C15H26N2O2
• 平均质量: 266.37914
• 单一同位素质量: 266.19942808
• SMILES: N1(C(=O)CN2CCCC2)CCC2(CC1)CCOCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCOCC2)CN1CCCC1
• InChI: InChI=1S/C15H26N2O2/c18-14(13-16-7-1-2-8-16)17-9-3-15(4-10-17)5-11-19-12-6-15/h1-13H2
• InChIKey: ZNHMBWYPXWZIHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(pyrrolidin-1-yl)ethanone
• 别名: 9-(pyrrolidin-1-ylacetyl)-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.19339
• LogD (pH = 7.4): -0.4238575
• Log P: 0.3292758
• 摩尔折射率: 75.9443 cm^3
• 极化性: 29.59921 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.0
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2