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

• ChemBase编号: 492760
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCc3ccccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C19H26N4O3/c1-21(2)17(24)13-23-16-9-8-15(18(23)25)11-22(12-16)19(26)20-10-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,20,26)/t15-,16+/m0/s1
• InChIKey: BQRPSBABYRAEQT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-benzyl-6-[(dimethylcarbamoyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-benzyl-6-[(dimethylcarbamoyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-benzyl-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.136445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09227012
• LogD (pH = 7.4): -0.09226998
• Log P: -0.09226997
• 摩尔折射率: 97.6902 cm^3
• 极化性: 37.597046 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.39
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4