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

• ChemBase编号: 488380
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: n1c(onc1COC)CN1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: COCc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CCCO1
• InChI: InChI=1S/C19H30N4O4/c1-25-13-16-20-17(27-21-16)12-22-8-6-19(7-9-22)5-4-18(24)23(14-19)11-15-3-2-10-26-15/h15H,2-14H2,1H3
• InChIKey: PHEKMBSFLWFSAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.995765
• LogD (pH = 7.4): 0.329306
• Log P: 0.45912564
• 摩尔折射率: 101.0384 cm^3
• 极化性: 38.742783 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6
• 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: -3.32
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6