(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(methylsulfanyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 566388
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ncc3)SC)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: CSc1nccc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C18H23N5O2S/c1-11-15(12(2)25-21-11)10-23-14-5-4-13(17(23)24)8-22(9-14)16-6-7-19-18(20-16)26-3/h6-7,13-14H,4-5,8-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: VEZXMFQYYIAOQG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(methylsulfanyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(methylsulfanyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethyl-4-isoxazolyl)methyl]-3-[2-(methylthio)-4-pyrimidinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9353852
• LogD (pH = 7.4): 2.2312229
• Log P: 2.2368598
• 摩尔折射率: 103.5098 cm^3
• 极化性: 38.219124 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 1.41
• LOG S: -3.13
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4