(1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 377352
• 分子式: C17H18N2O2S
• 平均质量: 314.40202
• 单一同位素质量: 314.10889883
• SMILES: N1(C(=O)c2cc3c(scc3)cc2)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)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C17H18N2O2S/c1-18-14-4-2-13(16(18)20)9-19(10-14)17(21)12-3-5-15-11(8-12)6-7-22-15/h3,5-8,13-14H,2,4,9-10H2,1H3/t13-,14+/m0/s1
• InChIKey: RLYQMGUSDZJKFL-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-benzothiophene-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1-benzothien-5-ylcarbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9049325
• LogD (pH = 7.4): 1.9049327
• Log P: 1.9049327
• 摩尔折射率: 85.8146 cm^3
• 极化性: 33.807076 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.47
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1