(1S,5R)-N-benzyl-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 827798
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCc3ccccc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)NCc1ccccc1
• InChI: InChI=1S/C20H27N3O2/c24-19-17-9-10-18(23(19)12-16-7-4-8-16)14-22(13-17)20(25)21-11-15-5-2-1-3-6-15/h1-3,5-6,16-18H,4,7-14H2,(H,21,25)/t17-,18+/m0/s1
• InChIKey: YBKHZYOYOIHCKV-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-benzyl-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-benzyl-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-benzyl-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.266606
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0144825
• LogD (pH = 7.4): 2.0144832
• Log P: 2.0144832
• 摩尔折射率: 96.533 cm^3
• 极化性: 37.474995 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4