1-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 528733
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C(=O)(N1CC2(OCC1)CCCC2)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C19H27N3O2/c23-18(22-12-13-24-19(15-22)7-1-2-8-19)17(21-10-3-4-11-21)16-6-5-9-20-14-16/h5-6,9,14,17H,1-4,7-8,10-13,15H2
• InChIKey: XAZAPYRIHFYEED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{6-oxa-9-azaspiro[4.5]decan-9-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 9-[3-pyridinyl(1-pyrrolidinyl)acetyl]-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26361334
• LogD (pH = 7.4): 1.2579161
• Log P: 1.4930868
• 摩尔折射率: 92.8076 cm^3
• 极化性: 36.447018 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 1.95
• LOG S: -1.97
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3