1-(3,3-dimethylbutyl)-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 816467
• 分子式: C14H26N2O4
• 平均质量: 286.36724
• 单一同位素质量: 286.18925732
• SMILES: N1(CC(C(=O)O)CN(CC1)CCC(C)(C)C)C(=O)CO
• Canonical SMILES: OCC(=O)N1CCN(CC(C1)C(=O)O)CCC(C)(C)C
• InChI: InChI=1S/C14H26N2O4/c1-14(2,3)4-5-15-6-7-16(12(18)10-17)9-11(8-15)13(19)20/h11,17H,4-10H2,1-3H3,(H,19,20)
• InChIKey: KFTQIEAQJRUIGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-dimethylbutyl)-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(3,3-dimethylbutyl)-4-(2-hydroxyacetyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(3,3-dimethylbutyl)-4-glycoloyl-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7053971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7089152
• LogD (pH = 7.4): -2.7081096
• Log P: -2.7051368
• 摩尔折射率: 75.7498 cm^3
• 极化性: 29.702084 Å^3
• 极化表面积: 81.08 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: 2
• Log P: 0.84
• LOG S: -2.01
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5