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

• ChemBase编号: 709090
• 分子式: C24H23N3O2
• 平均质量: 385.45832
• 单一同位素质量: 385.17902699
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1ncccc1)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1ccccn1)c1ccccc1
• InChI: InChI=1S/C24H23N3O2/c1-29-23-11-10-18(17-7-3-2-4-8-17)13-21(23)27-20-14-22(24(27)28)26(16-20)15-19-9-5-6-12-25-19/h2-13,20,22H,14-16H2,1H3/t20-,22-/m0/s1
• InChIKey: GSXOEFCCEGAAJF-UNMCSNQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.343012
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.877633
• LogD (pH = 7.4): 3.0306325
• Log P: 3.0329807
• 摩尔折射率: 111.3417 cm^3
• 极化性: 44.833714 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.41
• LOG S: -3.41
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4