3-(2-hydroxy-2-methylpropanoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 630192
• 分子式: C14H25N3O3
• 平均质量: 283.3666
• 单一同位素质量: 283.18959168
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)C(O)(C)C)CC2
• Canonical SMILES: O=C(C(O)(C)C)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C14H25N3O3/c1-13(2,20)12(19)17-9-5-14(6-10-17)11(18)15-7-4-8-16(14)3/h20H,4-10H2,1-3H3,(H,15,18)
• InChIKey: XORDAGKFBWQVSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-2-methylpropanoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 3-(2-hydroxy-2-methylpropanoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 3-(2-hydroxy-2-methylpropanoyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 13.265494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5947735
• LogD (pH = 7.4): -1.8746445
• Log P: -1.3605493
• 摩尔折射率: 76.3595 cm^3
• 极化性: 29.657967 Å^3

Provided by Chembridge

• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 2
• Log P: -0.89
• LOG S: -1.82