(1S,5R)-6-[(dimethylcarbamoyl)methyl]-7-oxo-N-(2-phenylethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 397946
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)NCCc3ccccc3)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)NCCc1ccccc1)C
• InChI: InChI=1S/C20H28N4O3/c1-22(2)18(25)14-24-17-9-8-16(19(24)26)12-23(13-17)20(27)21-11-10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,21,27)/t16-,17+/m0/s1
• InChIKey: AGOYWNXGTYXPTN-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.346702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.196391
• LogD (pH = 7.4): 0.19639122
• Log P: 0.19639124
• 摩尔折射率: 102.4452 cm^3
• 极化性: 39.434994 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.81
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5