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

• ChemBase编号: 781785
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C1(=O)C2(CN(Cc3nc(no3)CCOC)CC2)CCCN1C1CCCCC1
• Canonical SMILES: COCCc1noc(n1)CN1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C20H32N4O3/c1-26-13-8-17-21-18(27-22-17)14-23-12-10-20(15-23)9-5-11-24(19(20)25)16-6-3-2-4-7-16/h16H,2-15H2,1H3
• InChIKey: YNPZRCLOVWQVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-{[3-(2-methoxyethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10690596
• LogD (pH = 7.4): 1.5999773
• Log P: 2.0669117
• 摩尔折射率: 103.9481 cm^3
• 极化性: 39.777576 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.93
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6