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

• ChemBase编号: 771569
• 分子式: C18H20N4O2S2
• 平均质量: 388.507
• 单一同位素质量: 388.1027679
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CSc3ncccc3)C[C@H]1CC2)Cc1ncsc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)CSc1ccccn1
• InChI: InChI=1S/C18H20N4O2S2/c23-17(11-26-16-3-1-2-6-19-16)21-7-13-4-5-15(9-21)22(18(13)24)8-14-10-25-12-20-14/h1-3,6,10,12-13,15H,4-5,7-9,11H2/t13-,15+/m0/s1
• InChIKey: CULUNNQDHNVMDD-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(pyridin-2-ylsulfanyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(pyridin-2-ylsulfanyl)acetyl]-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(pyridin-2-ylthio)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: 18.768026
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0047237
• LogD (pH = 7.4): 1.0076767
• Log P: 1.0077145
• 摩尔折射率: 101.6648 cm^3
• 极化性: 39.281628 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.51
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5