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

• ChemBase编号: 354637
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)C(=O)CCO)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: OCCC(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-27-19-8-7-15(14-5-3-2-4-6-14)11-17(19)23-16-12-18(21(23)26)22(13-16)20(25)9-10-24/h2-8,11,16,18,24H,9-10,12-13H2,1H3/t16-,18-/m0/s1
• InChIKey: VOBUGLODEJLVAB-WMZOPIPTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.031411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.091367
• LogD (pH = 7.4): 1.091367
• Log P: 1.0913671
• 摩尔折射率: 100.081 cm^3
• 极化性: 40.083645 Å^3
• 极化表面积: 70.08 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: 1.57
• LOG S: -3.21
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5