1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 609198
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: N1(C(=O)CCc2sccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1cccs1
• InChI: InChI=1S/C17H26N2O2S/c1-21-9-8-18-11-14-4-5-15(18)13-19(12-14)17(20)7-6-16-3-2-10-22-16/h2-3,10,14-15H,4-9,11-13H2,1H3/t14-,15-/m1/s1
• InChIKey: WSTNYZMQBRZDHX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[3-(2-thienyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.83967745
• LogD (pH = 7.4): 0.9216361
• Log P: 1.9790839
• 摩尔折射率: 89.5411 cm^3
• 极化性: 34.893845 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6