1-(2-methoxyacetyl)-4-[(methylcarbamoyl)methyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 591340
• 分子式: C12H21N3O5
• 平均质量: 287.31224
• 单一同位素质量: 287.14812079
• SMILES: N1(CC(C(=O)O)CN(CC(=O)NC)CC1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN(CC(C1)C(=O)O)CC(=O)NC
• InChI: InChI=1S/C12H21N3O5/c1-13-10(16)7-14-3-4-15(11(17)8-20-2)6-9(5-14)12(18)19/h9H,3-8H2,1-2H3,(H,13,16)(H,18,19)
• InChIKey: XYPMQAWRPNTBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-4-[(methylcarbamoyl)methyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(2-methoxyacetyl)-4-[(methylcarbamoyl)methyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(methoxyacetyl)-4-[2-(methylamino)-2-oxoethyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3746247
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.837274
• LogD (pH = 7.4): -5.39213
• Log P: -4.829937
• 摩尔折射率: 70.4072 cm^3
• 极化性: 27.413122 Å^3
• 极化表面积: 99.18 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: -1.09
• LOG S: -1.68
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 5