(1S,4S)-2-(2-methyl-1,3-benzothiazol-5-yl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 401078
• 分子式: C18H17N3OS2
• 平均质量: 355.47708
• 单一同位素质量: 355.08130418
• SMILES: C1(=O)N([C@H]2C[C@@H]1N(C2)Cc1cscc1)c1cc2nc(sc2cc1)C
• Canonical SMILES: O=C1[C@@H]2C[C@H](N1c1ccc3c(c1)nc(s3)C)CN2Cc1cscc1
• InChI: InChI=1S/C18H17N3OS2/c1-11-19-15-6-13(2-3-17(15)24-11)21-14-7-16(18(21)22)20(9-14)8-12-4-5-23-10-12/h2-6,10,14,16H,7-9H2,1H3/t14-,16-/m0/s1
• InChIKey: HZXFDDMBMAQDEW-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-(2-methyl-1,3-benzothiazol-5-yl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC传统名: (1S,4S)-2-(2-methyl-1,3-benzothiazol-5-yl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• 别名: (1S*,4S*)-2-(2-methyl-1,3-benzothiazol-5-yl)-5-(3-thienylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

理论计算性质

JChem

• Acid pKa: 17.388136
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.80725
• LogD (pH = 7.4): 2.6854434
• Log P: 2.7233596
• 摩尔折射率: 95.0386 cm^3
• 极化性: 37.932053 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.26
• LOG S: -2.97
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3