(1S,5R)-6-benzyl-3-[2-(dimethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 679029
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(N(C)C)cccc3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C23H27N3O2/c1-24(2)21-11-7-6-10-20(21)23(28)25-15-18-12-13-19(16-25)26(22(18)27)14-17-8-4-3-5-9-17/h3-11,18-19H,12-16H2,1-2H3/t18-,19+/m0/s1
• InChIKey: UMXFZWHPKFOWGA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(dimethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(dimethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[2-(dimethylamino)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.861091
• LogD (pH = 7.4): 2.8614209
• Log P: 2.861425
• 摩尔折射率: 111.5157 cm^3
• 极化性: 42.058216 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.77
• LOG S: -3.46
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4