3-(2-ethylbutyl)-8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 775610
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(oc1)C)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)Cc1coc(n1)C)CC
• InChI: InChI=1S/C18H29N3O3/c1-4-15(5-2)10-21-13-18(24-17(21)22)6-8-20(9-7-18)11-16-12-23-14(3)19-16/h12,15H,4-11,13H2,1-3H3
• InChIKey: YZENJAHBKUDALF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4042507
• LogD (pH = 7.4): 1.6999627
• Log P: 1.8197465
• 摩尔折射率: 91.4413 cm^3
• 极化性: 35.840023 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -2.71
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6