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

• ChemBase编号: 831704
• 分子式: C21H24N2O4S
• 平均质量: 400.49126
• 单一同位素质量: 400.14567826
• SMILES: [C@@H]12N(S(=O)(=O)CCC)C[C@@H](N(C1=O)c1cc(ccc1OC)c1ccccc1)C2
• Canonical SMILES: CCCS(=O)(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C21H24N2O4S/c1-3-11-28(25,26)22-14-17-13-19(22)21(24)23(17)18-12-16(9-10-20(18)27-2)15-7-5-4-6-8-15/h4-10,12,17,19H,3,11,13-14H2,1-2H3/t17-,19-/m0/s1
• InChIKey: CMDXPKMRKKJVDN-HKUYNNGSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.750837
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1981606
• LogD (pH = 7.4): 2.1981606
• Log P: 2.1981606
• 摩尔折射率: 106.6768 cm^3
• 极化性: 43.56495 Å^3
• 极化表面积: 66.92 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: 3.36
• LOG S: -4.99
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5