1-[(2-methoxyethyl)carbamoyl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 669928
• 分子式: C13H22N6O4
• 平均质量: 326.35158
• 单一同位素质量: 326.17025321
• SMILES: N1(C(=O)NCCOC)CC(C(=O)O)CN(Cc2nn[nH]c2)CC1
• Canonical SMILES: COCCNC(=O)N1CCN(CC(C1)C(=O)O)Cc1c[nH]nn1
• InChI: InChI=1S/C13H22N6O4/c1-23-5-2-14-13(22)19-4-3-18(7-10(8-19)12(20)21)9-11-6-15-17-16-11/h6,10H,2-5,7-9H2,1H3,(H,14,22)(H,20,21)(H,15,16,17)
• InChIKey: DESXSCCBXDTZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyethyl)carbamoyl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[(2-methoxyethyl)carbamoyl]-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-{[(2-methoxyethyl)amino]carbonyl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9584088
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.03454
• LogD (pH = 7.4): -4.7542224
• Log P: -4.0070286
• 摩尔折射率: 81.902 cm^3
• 极化性: 31.038605 Å^3
• 极化表面积: 123.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.03
• LOG S: -2.01
• 极化表面积: 123.68 Å^2
• 可自由旋转的化学键: 6