1-(furan-3-ylmethyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 839491
• 分子式: C17H24N2O5
• 平均质量: 336.38286
• 单一同位素质量: 336.16852188
• SMILES: C1(C(=O)N2CC(C(=O)O)CN(Cc3cocc3)CC2)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)N1CCN(CC(C1)C(=O)O)Cc1ccoc1
• InChI: InChI=1S/C17H24N2O5/c1-23-12-17(3-4-17)16(22)19-6-5-18(8-13-2-7-24-11-13)9-14(10-19)15(20)21/h2,7,11,14H,3-6,8-10,12H2,1H3,(H,20,21)
• InChIKey: VKDJMKRVMYFLCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-3-ylmethyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(furan-3-ylmethyl)-4-[1-(methoxymethyl)cyclopropanecarbonyl]-1,4-diazepane-6-carboxylic acid
• 别名: 1-(3-furylmethyl)-4-{[1-(methoxymethyl)cyclopropyl]carbonyl}-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.718933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1394892
• LogD (pH = 7.4): -2.3122087
• Log P: -2.141794
• 摩尔折射率: 86.7024 cm^3
• 极化性: 33.69467 Å^3
• 极化表面积: 83.22 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: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.01
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6