(1S,5R)-6-(2-methoxyethyl)-3-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 632080
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCOC)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H30N2O/c1-26-14-13-25-17-20-9-12-23(25)18-24(16-20)15-19-7-10-22(11-8-19)21-5-3-2-4-6-21/h2-8,10-11,20,23H,9,12-18H2,1H3/t20-,23+/m0/s1
• InChIKey: QRHDHNYNSXUNBO-NZQKXSOJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[(4-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-biphenylylmethyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• LogD (pH = 7.4): 2.0183728
• Log P: 3.9320982
• 摩尔折射率: 108.6519 cm^3
• 极化性: 43.940704 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.055971857

Provided by Chembridge

• Log P: 3.59
• LOG S: -3.81
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0