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

• ChemBase编号: 510720
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)[C@@H]1OCCC1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)[C@H]1CCCO1)c1ccccc1
• InChI: InChI=1S/C23H24N2O4/c1-28-20-10-9-16(15-6-3-2-4-7-15)12-18(20)25-17-13-19(22(25)26)24(14-17)23(27)21-8-5-11-29-21/h2-4,6-7,9-10,12,17,19,21H,5,8,11,13-14H2,1H3/t17-,19-,21+/m0/s1
• InChIKey: UDYOMJXIWKRADB-HFSMHLIXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[(2R)-oxolane-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methoxy-5-phenylphenyl)-5-[(2R)-oxolane-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S,4S)-2-(4-methoxy-3-biphenylyl)-5-[(2R)-tetrahydro-2-furanylcarbonyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.115582
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1152346
• LogD (pH = 7.4): 2.1152346
• Log P: 2.1152346
• 摩尔折射率: 107.4191 cm^3
• 极化性: 43.11119 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.81
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4