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

• ChemBase编号: 699098
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C17H23N5O3/c1-12-4-5-13(21(12)2)15-20-19-14(24-15)10-22-8-3-6-17(7-9-22)11-18-16(23)25-17/h4-5H,3,6-11H2,1-2H3,(H,18,23)
• InChIKey: XSSITWYDDZIVRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.782567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8646371
• LogD (pH = 7.4): -0.153682
• Log P: 0.33606362
• 摩尔折射率: 103.652 cm^3
• 极化性: 35.53048 Å^3
• 极化表面积: 85.42 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: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.27
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3