4-[(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid

• ChemBase编号: 183871
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: [C@]12(C(=O)[C@@](CN(C1)C(=O)CCC(=O)O)(CNC2)C)C
• Canonical SMILES: OC(=O)CCC(=O)N1C[C@]2(C)CNC[C@](C1)(C2=O)C
• InChI: InChI=1S/C13H20N2O4/c1-12-5-14-6-13(2,11(12)19)8-15(7-12)9(16)3-4-10(17)18/h14H,3-8H2,1-2H3,(H,17,18)/t12-,13+
• InChIKey: LUMFCIYHMZIEFB-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid
• IUPAC传统名: 4-[(1R,5S)-1,5-dimethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-oxobutanoic acid

登记号

• PubChem SID: 164239781
• PubChem CID: 928495

理论计算性质

• Acid pKa: 4.108559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7739265
• LogD (pH = 7.4): -2.7984896
• Log P: -2.7653108
• 摩尔折射率: 67.4992 cm^3
• 极化性: 26.62044 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 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