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

• ChemBase编号: 417294
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C3CCC3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C1CCC1
• InChI: InChI=1S/C16H21N3O2S/c20-15(11-2-1-3-11)18-6-12-4-5-14(8-18)19(16(12)21)7-13-9-22-10-17-13/h9-12,14H,1-8H2/t12-,14+/m0/s1
• InChIKey: XWLVFYUMAICOSL-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-cyclobutanecarbonyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-cyclobutanecarbonyl-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(cyclobutylcarbonyl)-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): 0.8636919
• LogD (pH = 7.4): 0.86383444
• Log P: 0.8638362
• 摩尔折射率: 83.103 cm^3
• 极化性: 32.326866 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: 0.3
• LOG S: -3.1
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3