2-(2-methoxyethyl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 740273
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1onc(c1)C)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2onc(c2)C)CCC1=O
• InChI: InChI=1S/C17H27N3O3/c1-14-11-15(23-18-14)12-19-7-5-17(6-8-19)4-3-16(21)20(13-17)9-10-22-2/h11H,3-10,12-13H2,1-2H3
• InChIKey: IPXPSCWLABIOMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-9-[(3-methylisoxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.41288
• LogD (pH = 7.4): -0.6398815
• Log P: 0.1681271
• 摩尔折射率: 88.7173 cm^3
• 极化性: 34.0051 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.09
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5