(1S,5R)-3-[(5-chlorothiophen-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 826229
• 分子式: C16H18ClN3OS2
• 平均质量: 367.91662
• 单一同位素质量: 367.05798189
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1sc(cc1)Cl)Cc1ncsc1
• Canonical SMILES: Clc1ccc(s1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C16H18ClN3OS2/c17-15-4-3-14(23-15)8-19-5-11-1-2-13(7-19)20(16(11)21)6-12-9-22-10-18-12/h3-4,9-11,13H,1-2,5-8H2/t11-,13+/m0/s1
• InChIKey: UPDOAOUOBFOMCW-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(5-chlorothiophen-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(5-chlorothiophen-2-yl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-chloro-2-thienyl)methyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2203919
• LogD (pH = 7.4): 2.6456199
• Log P: 2.819972
• 摩尔折射率: 92.2988 cm^3
• 极化性: 36.192837 Å^3
• 极化表面积: 36.44 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: 1.82
• LOG S: -3.44
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4