(1S,5R)-6-benzyl-3-{[4-(2-hydroxyethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 479120
• 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(C[C@H]1CC2)Cc1ccc(cc1)OCCO)Cc1ccccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c26-12-13-28-22-10-6-19(7-11-22)14-24-16-20-8-9-21(17-24)25(23(20)27)15-18-4-2-1-3-5-18/h1-7,10-11,20-21,26H,8-9,12-17H2/t20-,21+/m0/s1
• InChIKey: IMRUWVUCGRIUCE-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-{[4-(2-hydroxyethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-{[4-(2-hydroxyethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[4-(2-hydroxyethoxy)benzyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15868667
• LogD (pH = 7.4): 1.9121253
• Log P: 2.5490122
• 摩尔折射率: 109.5135 cm^3
• 极化性: 42.74793 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.86
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7