(1S,4S)-2-(5-chloro-2-methoxyphenyl)-5-(thiophen-3-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase编号: 747865
• 分子式: C17H17ClN2O2S
• 平均质量: 348.84708
• 单一同位素质量: 348.06992647
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cscc1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1N1[C@H]2C[C@@H](C1=O)N(C2)Cc1ccsc1)Cl
• InChI: InChI=1S/C17H17ClN2O2S/c1-22-16-3-2-12(18)6-14(16)20-13-7-15(17(20)21)19(9-13)8-11-4-5-23-10-11/h2-6,10,13,15H,7-9H2,1H3/t13-,15-/m0/s1
• InChIKey: ZELGFKUATPRZDN-ZFWWWQNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.342781
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2960835
• LogD (pH = 7.4): 2.8899202
• Log P: 2.9064424
• 摩尔折射率: 90.7952 cm^3
• 极化性: 35.29496 Å^3
• 极化表面积: 32.78 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: 4.23
• LOG S: -2.58
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3