8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 608226
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nnc(o1)CC)CC2)CCOc1ccccc1
• Canonical SMILES: CCc1nnc(o1)CN1CCC2(CC1)OC(=O)N(C2)CCOc1ccccc1
• InChI: InChI=1S/C20H26N4O4/c1-2-17-21-22-18(27-17)14-23-10-8-20(9-11-23)15-24(19(25)28-20)12-13-26-16-6-4-3-5-7-16/h3-7H,2,8-15H2,1H3
• InChIKey: PHEYXMQFKQPDGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.7
• LOG S: -3.31
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 0

JChem

• 摩尔折射率: 103.7396 cm^3
• 极化性: 39.743507 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10951136
• LogD (pH = 7.4): 0.99206644
• Log P: 1.0621343