2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile

• ChemBase编号: 689695
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: N1(C(=O)[C@@H]2CN(c3c(C#N)cccn3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: N#Cc1cccnc1N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1
• InChI: InChI=1S/C17H17N5OS/c18-6-12-2-1-5-19-16(12)21-7-13-3-4-15(9-21)22(17(13)23)8-14-10-24-11-20-14/h1-2,5,10-11,13,15H,3-4,7-9H2/t13-,15+/m0/s1
• InChIKey: MFVUGKUPKLBRIW-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[(1S,5R)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carbonitrile
• 别名: 2-[(1S*,5R*)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5355521
• LogD (pH = 7.4): 1.5365655
• Log P: 1.5365785
• 摩尔折射率: 91.2083 cm^3
• 极化性: 34.29389 Å^3
• 极化表面积: 73.12 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: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.52
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 3