9-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 389667
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(noc1C)CN1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1noc(n1)C
• InChI: InChI=1S/C18H28N4O3/c1-14-19-16(20-25-14)12-21-8-6-18(7-9-21)5-4-17(23)22(13-18)11-15-3-2-10-24-15/h15H,2-13H2,1H3
• InChIKey: DVVAMJOJJXWSNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(tetrahydro-2-furanylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.26846698
• LogD (pH = 7.4): 0.6466466
• Log P: 0.68869543
• 摩尔折射率: 94.585 cm^3
• 极化性: 36.110767 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.22
• LOG S: -3.24
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4