8-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 471293
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCC2(N=C(NC2=O)C)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCC2(CC1)N=C(NC2=O)C
• InChI: InChI=1S/C17H28N4O4/c1-13-18-14(22)16(19-13)5-8-20(9-6-16)12-17(24)4-3-7-21(15(17)23)10-11-25-2/h24H,3-12H2,1-2H3,(H,18,19,22)
• InChIKey: DCKVVHSDBDYFLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 12.382389
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.051576
• LogD (pH = 7.4): -3.5286806
• Log P: -1.7740332
• 摩尔折射率: 92.2044 cm^3
• 极化性: 35.911003 Å^3
• 极化表面积: 94.47 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: 6
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.59
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 5