3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 416570
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: n1c(onc1CN1C(=O)OC2(C1)CCNCC2)C1OCCC1
• Canonical SMILES: O=C1OC2(CN1Cc1noc(n1)C1CCCO1)CCNCC2
• InChI: InChI=1S/C14H20N4O4/c19-13-18(9-14(21-13)3-5-15-6-4-14)8-11-16-12(22-17-11)10-2-1-7-20-10/h10,15H,1-9H2
• InChIKey: ZXVRCDIAOZLZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4075253
• LogD (pH = 7.4): -2.3686914
• Log P: -0.09756145
• 摩尔折射率: 76.8797 cm^3
• 极化性: 29.606815 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: -0.29
• LOG S: -1.5
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 3