(1S,6R)-9-[3-(thiophen-3-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 686285
• 分子式: C14H18N2O2S
• 平均质量: 278.36992
• 单一同位素质量: 278.10889883
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)CCc1cscc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)CCc1cscc1
• InChI: InChI=1S/C14H18N2O2S/c17-13-7-11-2-3-12(8-15-13)16(11)14(18)4-1-10-5-6-19-9-10/h5-6,9,11-12H,1-4,7-8H2,(H,15,17)/t11-,12+/m1/s1
• InChIKey: PCSOFSCPYCZANY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[3-(thiophen-3-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[3-(thiophen-3-yl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[3-(3-thienyl)propanoyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.347649
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9619502
• LogD (pH = 7.4): 0.96195036
• Log P: 0.9619504
• 摩尔折射率: 73.1033 cm^3
• 极化性: 28.38979 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.68
• LOG S: -1.81
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3