8-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 672550
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(cc(o1)CN1C(=O)CCC2(OCCC2)CC1)c1ncccc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1onc(c1)c1ccccn1)CCCO2
• InChI: InChI=1S/C18H21N3O3/c22-17-5-7-18(6-3-11-23-18)8-10-21(17)13-14-12-16(20-24-14)15-4-1-2-9-19-15/h1-2,4,9,12H,3,5-8,10-11,13H2
• InChIKey: LACAMCZUHXEXQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2566488
• LogD (pH = 7.4): 1.2566574
• Log P: 1.2566575
• 摩尔折射率: 88.3317 cm^3
• 极化性: 35.23279 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 0.11
• LOG S: -2.99
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3