1-[2-(cyclopropylamino)acetyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 410388
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: N1(C(=O)CNC2CC2)CC(C(=O)O)CN(Cc2onc(c2)C)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCN(CC(C1)C(=O)O)C(=O)CNC1CC1
• InChI: InChI=1S/C16H24N4O4/c1-11-6-14(24-18-11)10-19-4-5-20(9-12(8-19)16(22)23)15(21)7-17-13-2-3-13/h6,12-13,17H,2-5,7-10H2,1H3,(H,22,23)
• InChIKey: KMOIDSBGJFRFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopropylamino)acetyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-[2-(cyclopropylamino)acetyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(N-cyclopropylglycyl)-4-[(3-methylisoxazol-5-yl)methyl]-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5656912
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.2409735
• LogD (pH = 7.4): -3.702187
• Log P: -3.5849402
• 摩尔折射率: 87.0194 cm^3
• 极化性: 33.574444 Å^3
• 极化表面积: 98.91 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: 2
• Log P: -0.94
• LOG S: -2.16
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6