7-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 365538
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C16H21N5O3/c1-11-4-5-12(20(11)2)14-19-18-13(23-14)8-21-7-3-6-16(10-21)9-17-15(22)24-16/h4-5H,3,6-10H2,1-2H3,(H,17,22)
• InChIKey: NOALFANCVSLVOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.518638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1842818
• LogD (pH = 7.4): 0.1445189
• Log P: 0.27610388
• 摩尔折射率: 98.7866 cm^3
• 极化性: 33.697544 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: 0.2
• LOG S: -2.09
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 3