(1R,5R)-6-(2,3-dimethylquinoxaline-6-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 722358
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc2c(c1)nc(c(n2)C)C)N(C)C
• InChI: InChI=1S/C21H27N5O2/c1-13-14(2)23-19-9-16(6-8-18(19)22-13)20(27)26-11-15-5-7-17(26)12-25(10-15)21(28)24(3)4/h6,8-9,15,17H,5,7,10-12H2,1-4H3/t15-,17+/m0/s1
• InChIKey: VOFGGARTRXYIKA-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2,3-dimethylquinoxaline-6-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-(2,3-dimethylquinoxaline-6-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(2,3-dimethylquinoxalin-6-yl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 106.118 cm^3
• 极化性: 41.71713 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6176417
• LogD (pH = 7.4): 0.61771685
• Log P: 0.6177178

Provided by Chembridge

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.88