(1S,5R)-6-benzyl-3-{[4-(prop-2-en-1-yloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 535121
• 分子式: C24H30N2O
• 平均质量: 362.5078
• 单一同位素质量: 362.23581359
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OCC=C)Cc1ccccc1
• Canonical SMILES: C=CCOc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C24H30N2O/c1-2-14-27-24-12-9-21(10-13-24)15-25-16-22-8-11-23(19-25)26(18-22)17-20-6-4-3-5-7-20/h2-7,9-10,12-13,22-23H,1,8,11,14-19H2/t22-,23+/m0/s1
• InChIKey: LRBFSQDDOLCXQC-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-{[4-(prop-2-en-1-yloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-{[4-(prop-2-en-1-yloxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[4-(allyloxy)benzyl]-6-benzyl-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): 1.4283543
• LogD (pH = 7.4): 3.5466726
• Log P: 4.6299
• 摩尔折射率: 112.7107 cm^3
• 极化性: 44.12185 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: 4.29
• LOG S: -4.5
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7