(1S,5R)-6-benzyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 419303
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(c(cc1)OC)O)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-27-21-10-7-17(11-20(21)25)12-23-14-18-8-9-19(15-23)24(22(18)26)13-16-5-3-2-4-6-16/h2-7,10-11,18-19,25H,8-9,12-15H2,1H3/t18-,19+/m0/s1
• InChIKey: JKDRGQPWYVOYAA-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-(3-hydroxy-4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.853715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0985487
• LogD (pH = 7.4): 2.6617413
• Log P: 2.9355488
• 摩尔折射率: 105.2021 cm^3
• 极化性: 40.891182 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.79
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5