8-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 762734
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1nnc(o1)c1ccc(n1C)C)C
• InChI: InChI=1S/C21H31N5O2/c1-15(2)12-26-14-21(11-19(26)27)7-9-25(10-8-21)13-18-22-23-20(28-18)17-6-5-16(3)24(17)4/h5-6,15H,7-14H2,1-4H3
• InChIKey: MFVVJRJSFDPGCS-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}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.84682924
• LogD (pH = 7.4): 0.7718279
• Log P: 1.1014194
• 摩尔折射率: 120.9429 cm^3
• 极化性: 42.166344 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.1
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5