4-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxo-N-phenylbutanamide

• ChemBase编号: 590666
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCC(=O)Nc3ccccc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCC(=O)Nc1ccccc1)C
• InChI: InChI=1S/C22H29N3O3/c1-16(2)12-13-25-19-9-8-17(22(25)28)14-24(15-19)21(27)11-10-20(26)23-18-6-4-3-5-7-18/h3-7,12,17,19H,8-11,13-15H2,1-2H3,(H,23,26)/t17-,19+/m0/s1
• InChIKey: CFAULNZSWYIIHW-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxo-N-phenylbutanamide
• IUPAC传统名: 4-[(1S,5R)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-oxo-N-phenylbutanamide
• 别名: 4-[(1S*,5R*)-6-(3-methylbut-2-en-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-4-oxo-N-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.18113
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7951438
• LogD (pH = 7.4): 1.7951442
• Log P: 1.7951443
• 摩尔折射率: 110.0928 cm^3
• 极化性: 41.712227 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.18
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6