(1S,5R)-6-benzyl-3-[(3-ethoxy-4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 546817
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cc(c(cc1)OC)OCC)Cc1ccccc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C24H32N2O2/c1-3-28-24-13-20(10-12-23(24)27-2)14-25-15-21-9-11-22(18-25)26(17-21)16-19-7-5-4-6-8-19/h4-8,10,12-13,21-22H,3,9,11,14-18H2,1-2H3/t21-,22+/m0/s1
• InChIKey: HYTOYSZRZYTLCE-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9972827
• LogD (pH = 7.4): 3.086648
• Log P: 4.097787
• 摩尔折射率: 114.7598 cm^3
• 极化性: 44.997044 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 3.84
• LOG S: -4.25
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7