(1S,6R)-9-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 641886
• 分子式: C16H20N2O2S
• 平均质量: 304.4072
• 单一同位素质量: 304.12454889
• SMILES: c1(C(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)sc2c(c1)CCCC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C16H20N2O2S/c19-15-8-11-5-6-12(9-17-15)18(11)16(20)14-7-10-3-1-2-4-13(10)21-14/h7,11-12H,1-6,8-9H2,(H,17,19)/t11-,12+/m1/s1
• InChIKey: QSRRVNVRLXZOSM-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.1990185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2543492
• LogD (pH = 7.4): 2.2543492
• Log P: 2.2543495
• 摩尔折射率: 81.6553 cm^3
• 极化性: 30.98877 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: 1.1
• LOG S: -2.36
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1