3-ethyl-8-[2-(morpholin-4-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 791426
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC)CC2)c(N2CCOCC2)cccc1
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C20H27N3O4/c1-2-21-15-20(27-19(21)25)7-9-23(10-8-20)18(24)16-5-3-4-6-17(16)22-11-13-26-14-12-22/h3-6H,2,7-15H2,1H3
• InChIKey: DWBZYPYDVDABCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-8-[2-(morpholin-4-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-ethyl-8-[2-(morpholin-4-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-ethyl-8-(2-morpholin-4-ylbenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1428246
• LogD (pH = 7.4): 1.142825
• Log P: 1.142825
• 摩尔折射率: 102.448 cm^3
• 极化性: 38.68958 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -3.37
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 3