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

• ChemBase编号: 542025
• 分子式: C23H21N3O3S
• 平均质量: 419.49614
• 单一同位素质量: 419.13036255
• SMILES: N1([C@@H]2C(=O)N(c3cc(ccc3OC)c3ccccc3)[C@@H](C2)C1)C(=O)c1nc(sc1)C
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1csc(n1)C)c1ccccc1
• InChI: InChI=1S/C23H21N3O3S/c1-14-24-18(13-30-14)22(27)25-12-17-11-20(25)23(28)26(17)19-10-16(8-9-21(19)29-2)15-6-4-3-5-7-15/h3-10,13,17,20H,11-12H2,1-2H3/t17-,20-/m0/s1
• InChIKey: MYANWGGKGDVDJD-PXNSSMCTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105584
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6934817
• LogD (pH = 7.4): 2.6934845
• Log P: 2.6934845
• 摩尔折射率: 113.627 cm^3
• 极化性: 44.708836 Å^3
• 极化表面积: 62.74 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: 3.88
• LOG S: -4.89
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3