(1S,5R)-6-benzyl-3-[2-(benzyloxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 336827
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCOCc1ccccc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)COCCN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O/c1-3-7-20(8-4-1)16-25-17-22-11-12-23(25)18-24(15-22)13-14-26-19-21-9-5-2-6-10-21/h1-10,22-23H,11-19H2/t22-,23+/m0/s1
• InChIKey: HETSDEJOUUPCGC-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[2-(benzyloxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[2-(benzyloxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[2-(benzyloxy)ethyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.61422765
• LogD (pH = 7.4): 2.0515127
• Log P: 4.009346
• 摩尔折射率: 108.1283 cm^3
• 极化性: 42.52479 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.82
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7