(1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 700927
• 分子式: C23H20ClN3O3S
• 平均质量: 453.9412
• 单一同位素质量: 453.0913902
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C(=O)Cc1nc(sc1)c1ccccc1)C2)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1[C@@H]2CN([C@H](C1=O)C2)C(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C23H20ClN3O3S/c1-30-20-8-7-16(10-18(20)24)27-17-11-19(23(27)29)26(12-17)21(28)9-15-13-31-22(25-15)14-5-3-2-4-6-14/h2-8,10,13,17,19H,9,11-12H2,1H3/t17-,19-/m0/s1
• InChIKey: HXWQJWYPVOESCJ-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(3-chloro-4-methoxyphenyl)-5-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(3-chloro-4-methoxyphenyl)-5-[(2-phenyl-1,3-thiazol-4-yl)acetyl]-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 15.168705
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5320256
• LogD (pH = 7.4): 3.532173
• Log P: 3.5321748
• 摩尔折射率: 128.0079 cm^3
• 极化性: 46.24234 Å^3
• 极化表面积: 62.74 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: 4.38
• LOG S: -4.99
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4