8-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 555449
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(nnc(o1)CN1CCC2(OC(=O)N(C2)C)CCC1)c1occc1
• Canonical SMILES: CN1CC2(OC1=O)CCCN(CC2)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C16H20N4O4/c1-19-11-16(24-15(19)21)5-3-7-20(8-6-16)10-13-17-18-14(23-13)12-4-2-9-22-12/h2,4,9H,3,5-8,10-11H2,1H3
• InChIKey: AYQIOHDWRLNDKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8194966
• LogD (pH = 7.4): -0.1718861
• Log P: 0.1968637
• 摩尔折射率: 96.2569 cm^3
• 极化性: 33.0614 Å^3
• 极化表面积: 84.84 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: 0
• Log P: -0.06
• LOG S: -1.87
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 3