1-[(1R,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 644510
• 分子式: C14H19ClN2OS
• 平均质量: 298.83146
• 单一同位素质量: 298.09066192
• SMILES: N1(C(=O)C)C[C@@H]2N(Cc3sc(cc3)Cl)C[C@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(s1)Cl
• InChI: InChI=1S/C14H19ClN2OS/c1-10(18)16-6-11-2-3-12(8-16)17(7-11)9-13-4-5-14(15)19-13/h4-5,11-12H,2-3,6-9H2,1H3/t11-,12+/m0/s1
• InChIKey: FDZXEHZHKZPNJS-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-[(5-chlorothiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-[(5-chloro-2-thienyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.33935165
• LogD (pH = 7.4): 1.9367999
• Log P: 2.2416646
• 摩尔折射率: 77.598 cm^3
• 极化性: 30.621117 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2