1-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-phenylbutane-1,4-dione

• ChemBase编号: 499582
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCC(=O)c3ccccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c25-20(17-7-2-1-3-8-17)11-12-21(26)23-14-18-9-10-19(15-23)24(22(18)27)13-16-5-4-6-16/h1-3,7-8,16,18-19H,4-6,9-15H2/t18-,19+/m0/s1
• InChIKey: OVZXLIBCDDDDOT-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-phenylbutane-1,4-dione
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-(4-oxo-4-phenylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.959629
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9789805
• LogD (pH = 7.4): 1.9789813
• Log P: 1.9789813
• 摩尔折射率: 103.0574 cm^3
• 极化性: 40.079628 Å^3
• 极化表面积: 57.69 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: 0
• Log P: 2.58
• LOG S: -4.09
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6