(1S,5R)-3-(2,2-diphenylethyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 678473
• 分子式: C24H32N2O
• 平均质量: 364.52368
• 单一同位素质量: 364.25146365
• SMILES: N1(CC(c2ccccc2)c2ccccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H32N2O/c1-27-15-14-26-17-20-12-13-23(26)18-25(16-20)19-24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,20,23-24H,12-19H2,1H3/t20-,23+/m0/s1
• InChIKey: RJOASDIHSBIVJB-NZQKXSOJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,2-diphenylethyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,2-diphenylethyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,2-diphenylethyl)-6-(2-methoxyethyl)-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): 0.12544765
• LogD (pH = 7.4): 1.1886507
• Log P: 4.072311
• 摩尔折射率: 112.8373 cm^3
• 极化性: 44.294933 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: 3.67
• LOG S: -3.98
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7