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

• ChemBase编号: 655499
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3c(=O)cccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)Cn1ccccc1=O
• InChI: InChI=1S/C18H20N4O3S/c23-16-3-1-2-6-20(16)10-17(24)21-7-13-4-5-15(9-21)22(18(13)25)8-14-11-26-12-19-14/h1-3,6,11-13,15H,4-5,7-10H2/t13-,15+/m0/s1
• InChIKey: QSRBXTKCJKTKLN-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-oxopyridin-1-yl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-oxo-1(2H)-pyridinyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 16.27203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41880524
• LogD (pH = 7.4): -0.41866347
• Log P: -0.41866168
• 摩尔折射率: 97.4857 cm^3
• 极化性: 36.76871 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: -0.87
• LOG S: -2.48
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4