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

• ChemBase编号: 523488
• 分子式: C21H35N5O3
• 平均质量: 405.5343
• 单一同位素质量: 405.27399001
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1onc(c1)CC)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)Cc1onc(c1)CC
• InChI: InChI=1S/C21H35N5O3/c1-3-18-15-19(29-22-18)16-25-7-5-21(6-8-25)17-26(20(27)28-21)14-13-24-11-9-23(4-2)10-12-24/h15H,3-14,16-17H2,1-2H3
• InChIKey: HSWRJULLJXETSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(3-ethylisoxazol-5-yl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-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): -4.0682564
• LogD (pH = 7.4): -0.64407945
• Log P: 0.87890255
• 摩尔折射率: 113.2229 cm^3
• 极化性: 43.68743 Å^3
• 极化表面积: 65.29 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: 0.86
• LOG S: -1.88
• 极化表面积: 65.29 Å^2
• 可自由旋转的化学键: 7