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

• ChemBase编号: 741125
• 分子式: C23H30N2O
• 平均质量: 350.4971
• 单一同位素质量: 350.23581359
• SMILES: N1(Cc2c(c3ccccc3)cccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C23H30N2O/c1-26-14-13-25-16-19-11-12-22(25)18-24(15-19)17-21-9-5-6-10-23(21)20-7-3-2-4-8-20/h2-10,19,22H,11-18H2,1H3/t19-,22+/m0/s1
• InChIKey: XIPIQHQPGUVJOU-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[(2-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[(2-phenylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(biphenyl-2-ylmethyl)-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): 0.5388303
• LogD (pH = 7.4): 1.9702231
• Log P: 3.9320982
• 摩尔折射率: 108.6519 cm^3
• 极化性: 43.941795 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• 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