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

• ChemBase编号: 357001
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C3CCCC3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C1CCCC1
• InChI: InChI=1S/C17H23N3O2S/c21-16(12-3-1-2-4-12)19-7-13-5-6-15(9-19)20(17(13)22)8-14-10-23-11-18-14/h10-13,15H,1-9H2/t13-,15+/m0/s1
• InChIKey: XWKUMENNTHNNQI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclopentanecarbonyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-cyclopentanecarbonyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(cyclopentylcarbonyl)-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): 1.3082601
• LogD (pH = 7.4): 1.308403
• Log P: 1.3084049
• 摩尔折射率: 87.704 cm^3
• 极化性: 34.15883 Å^3
• 极化表面积: 53.51 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: 0.86
• LOG S: -2.37
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3