7-(2-methoxyethyl)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 519808
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2cc(no2)c2ccccc2)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-26-13-12-24-10-5-8-21(20(24)25)9-11-23(16-21)15-18-14-19(22-27-18)17-6-3-2-4-7-17/h2-4,6-7,14H,5,8-13,15-16H2,1H3
• InChIKey: XUGDYEKYJMVWOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(3-phenylisoxazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1120114
• LogD (pH = 7.4): 0.4305635
• Log P: 2.1371982
• 摩尔折射率: 104.3408 cm^3
• 极化性: 41.327103 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: 1.35
• LOG S: -3.05
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6