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

• ChemBase编号: 348769
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(OC)cccc3OC)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1)OC
• InChI: InChI=1S/C23H28N2O3/c1-27-21-9-6-10-22(28-2)20(21)16-24-14-18-11-12-19(15-24)25(23(18)26)13-17-7-4-3-5-8-17/h3-10,18-19H,11-16H2,1-2H3/t18-,19+/m0/s1
• InChIKey: HVDDVEQLWPNLHI-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3029099
• LogD (pH = 7.4): 2.8365834
• Log P: 3.0814428
• 摩尔折射率: 109.6844 cm^3
• 极化性: 42.805237 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.52
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6