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

• ChemBase编号: 697594
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1nc(no1)COC)CC2)C1CC1
• Canonical SMILES: COCc1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C17H26N4O3/c1-23-11-14-18-15(24-19-14)10-20-8-6-17(7-9-20)5-4-16(22)21(12-17)13-2-3-13/h13H,2-12H2,1H3
• InChIKey: BBZPJNVIOIUKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.876699
• LogD (pH = 7.4): 0.4483719
• Log P: 0.57819146
• 摩尔折射率: 89.9949 cm^3
• 极化性: 34.351513 Å^3
• 极化表面积: 71.7 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: 0.42
• LOG S: -2.0
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5