(1S,6R)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 342530
• 分子式: C16H14ClFN2O2S
• 平均质量: 352.8109632
• 单一同位素质量: 352.0448546
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c(c2c(s1)cccc2F)Cl
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1sc2c(c1Cl)c(F)ccc2
• InChI: InChI=1S/C16H14ClFN2O2S/c17-14-13-10(18)2-1-3-11(13)23-15(14)16(22)20-8-4-5-9(20)7-19-12(21)6-8/h1-3,8-9H,4-7H2,(H,19,21)/t8-,9+/m1/s1
• InChIKey: OKZVUWTZCKHPCC-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 12.798845
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.511985
• LogD (pH = 7.4): 2.5119836
• Log P: 2.5119853
• 摩尔折射率: 85.4905 cm^3
• 极化性: 33.65367 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.24
• LOG S: -3.69
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1