3-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanoic acid

• ChemBase编号: 559318
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCC(=O)O)Cc1ncsc1
• Canonical SMILES: OC(=O)CCN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C14H19N3O3S/c18-13(19)3-4-16-5-10-1-2-12(7-16)17(14(10)20)6-11-8-21-9-15-11/h8-10,12H,1-7H2,(H,18,19)/t10-,12+/m0/s1
• InChIKey: NJHHQVORJSRCAI-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanoic acid
• IUPAC传统名: 3-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propanoic acid
• 别名: 3-[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.1566083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6021345
• LogD (pH = 7.4): -2.6226416
• Log P: -2.6016655
• 摩尔折射率: 77.6156 cm^3
• 极化性: 30.24633 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.56
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5