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

• ChemBase编号: 525166
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nonc1C)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1nonc1C
• InChI: InChI=1S/C18H28N4O3/c1-14-16(20-25-19-14)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: XUGMYIUTKKQJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-(tetrahydrofuran-2-ylmethyl)-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): -1.759624
• LogD (pH = 7.4): -0.22564416
• Log P: 0.019462293
• 摩尔折射率: 94.4574 cm^3
• 极化性: 36.114513 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: -0.06
• LOG S: -3.0
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4