3-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-2-[(4-methyl-1,4-diazepan-1-yl)methyl]propanoic acid

• ChemBase编号: 226013
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: C(C(=O)O)(CN1CCN(CCC1)C)CC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CN1CCCN(CC1)CC(C(=O)O)CC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H25N3O5/c1-20-5-2-6-21(8-7-20)11-13(18(23)24)9-17(22)19-14-3-4-15-16(10-14)26-12-25-15/h3-4,10,13H,2,5-9,11-12H2,1H3,(H,19,22)(H,23,24)
• InChIKey: PNGQFGPBVVIQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-2-[(4-methyl-1,4-diazepan-1-yl)methyl]propanoic acid
• IUPAC传统名: 3-[(2H-1,3-benzodioxol-5-yl)carbamoyl]-2-[(4-methyl-1,4-diazepan-1-yl)methyl]propanoic acid

登记号

• PubChem SID: 164281923
• PubChem CID: 71692003

理论计算性质

• Acid pKa: 2.950929
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.498239
• LogD (pH = 7.4): -2.2006588
• Log P: -2.2010872
• 摩尔折射率: 96.5727 cm^3
• 极化性: 37.13554 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds