(1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[2-(pyridin-2-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 436512
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCc1ncccc1)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)CCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C25H25N3O2/c1-30-24-11-10-19(18-7-3-2-4-8-18)15-22(24)28-21-16-23(25(28)29)27(17-21)14-12-20-9-5-6-13-26-20/h2-11,13,15,21,23H,12,14,16-17H2,1H3/t21-,23-/m0/s1
• InChIKey: AMRPTNYZVYCVDJ-GMAHTHKFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[2-(pyridin-2-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[2-(pyridin-2-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(4-methoxy-3-biphenylyl)-5-[2-(2-pyridinyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -3.64
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.4308822
• LogD (pH = 7.4): 3.239145
• Log P: 3.2699933
• 摩尔折射率: 116.0411 cm^3
• 极化性: 46.60311 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 17.35404
• 质子受体: 4