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

• ChemBase编号: 353736
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)CNC)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: CNCC(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C21H23N3O3/c1-22-12-20(25)23-13-16-11-18(23)21(26)24(16)17-10-15(8-9-19(17)27-2)14-6-4-3-5-7-14/h3-10,16,18,22H,11-13H2,1-2H3/t16-,18-/m0/s1
• InChIKey: VURBQTZLDGYYFF-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.117187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6321499
• LogD (pH = 7.4): 0.037684564
• Log P: 1.1800529
• 摩尔折射率: 101.8137 cm^3
• 极化性: 40.996063 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.86
• LOG S: -3.45
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5