8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 738941
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(Cc1nc(no1)COC)CC2
• Canonical SMILES: COCc1noc(n1)CN1CCC2(CC1)OC(=O)N(C2)CC(c1ccccc1)C
• InChI: InChI=1S/C21H28N4O4/c1-16(17-6-4-3-5-7-17)12-25-15-21(28-20(25)26)8-10-24(11-9-21)13-19-22-18(14-27-2)23-29-19/h3-7,16H,8-15H2,1-2H3
• InChIKey: NRNATKYDFOQHEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1385512
• LogD (pH = 7.4): 2.094594
• Log P: 2.1416502
• 摩尔折射率: 108.7273 cm^3
• 极化性: 41.66488 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.37
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7