7-(cyclopropylmethyl)-2-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 566400
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(on1)CN1CC2(C(=O)N(CC3CC3)CCC2)CC1)c1occc1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)Cc1onc(n1)c1ccco1)CC1CC1
• InChI: InChI=1S/C19H24N4O3/c24-18-19(6-2-8-23(18)11-14-4-5-14)7-9-22(13-19)12-16-20-17(21-26-16)15-3-1-10-25-15/h1,3,10,14H,2,4-9,11-13H2
• InChIKey: CFUPMABIJHMSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42623642
• LogD (pH = 7.4): 1.3502151
• Log P: 2.0615947
• 摩尔折射率: 106.9007 cm^3
• 极化性: 37.115658 Å^3
• 极化表面积: 75.61 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: 6
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.89
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5