(1S,4S)-2-(3-chlorophenyl)-5-(2-propyl-1,3-thiazole-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 773809
• 分子式: C18H18ClN3O2S
• 平均质量: 375.87242
• 单一同位素质量: 375.08082551
• SMILES: N1([C@@H]2C(=O)N([C@@H](C2)C1)c1cc(Cl)ccc1)C(=O)c1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N2c1cccc(c1)Cl
• InChI: InChI=1S/C18H18ClN3O2S/c1-2-4-16-20-14(10-25-16)17(23)21-9-13-8-15(21)18(24)22(13)12-6-3-5-11(19)7-12/h3,5-7,10,13,15H,2,4,8-9H2,1H3/t13-,15-/m0/s1
• InChIKey: QYSHROQNOLDFPG-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1504
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9530776
• LogD (pH = 7.4): 2.9530797
• Log P: 2.9530797
• 摩尔折射率: 96.0603 cm^3
• 极化性: 36.878952 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.38
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4