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

• ChemBase编号: 581725
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CCOC)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COCCN1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-25-11-10-22-14-17-13-19(22)21(24)23(17)18-12-16(8-9-20(18)26-2)15-6-4-3-5-7-15/h3-9,12,17,19H,10-11,13-14H2,1-2H3/t17-,19-/m0/s1
• InChIKey: JWJPOJFGRRODRD-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.35187
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6976008
• LogD (pH = 7.4): 2.3762999
• Log P: 2.3977325
• 摩尔折射率: 100.4517 cm^3
• 极化性: 40.491352 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.08
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6