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

• ChemBase编号: 523357
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(Cc2onc(c2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)Cc1onc(c1)C
• InChI: InChI=1S/C16H25N3O3/c1-13-10-14(22-17-13)11-18-7-5-16(12-18)4-3-6-19(15(16)20)8-9-21-2/h10H,3-9,11-12H2,1-2H3
• InChIKey: LQLMWAARMGXHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(3-methylisoxazol-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): -2.8357067
• LogD (pH = 7.4): -1.1517677
• Log P: 0.23549281
• 摩尔折射率: 84.1681 cm^3
• 极化性: 32.170437 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: 0.21
• LOG S: -2.93
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5