(1S,5R)-6-methyl-3-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 409375
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: N1(C(=O)c2oc(cc2)CSc2ncccn2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C18H20N4O3S/c1-21-13-4-3-12(16(21)23)9-22(10-13)17(24)15-6-5-14(25-15)11-26-18-19-7-2-8-20-18/h2,5-8,12-13H,3-4,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: HUFINBFOCTZIPW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-{5-[(pyrimidin-2-ylthio)methyl]-2-furoyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8573673
• LogD (pH = 7.4): 0.8574354
• Log P: 0.85743624
• 摩尔折射率: 98.9279 cm^3
• 极化性: 37.302216 Å^3
• 极化表面积: 79.54 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: 0.69
• LOG S: -2.5
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4