2-[(1S,5R)-6-(2-methoxyquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 509055
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(C(=O)c2c3c(nc(c2)OC)cccc3)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C22H28N4O3/c1-24(2)21(27)14-25-11-15-8-9-16(13-25)26(12-15)22(28)18-10-20(29-3)23-19-7-5-4-6-17(18)19/h4-7,10,15-16H,8-9,11-14H2,1-3H3/t15-,16+/m0/s1
• InChIKey: ZVQVRACLEKCXJK-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(2-methoxyquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(2-methoxyquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(2-methoxyquinolin-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.298514
• LogD (pH = 7.4): 1.1897165
• Log P: 1.4012777
• 摩尔折射率: 111.1995 cm^3
• 极化性: 43.83208 Å^3
• 极化表面积: 65.98 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: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.55
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4