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

• ChemBase编号: 384681
• 分子式: C15H22N2O3S2
• 平均质量: 342.47678
• 单一同位素质量: 342.10718457
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCc3cscc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCc1cscc1
• InChI: InChI=1S/C15H22N2O3S2/c1-22(19,20)16-8-13-2-4-14(10-16)17(9-13)15(18)5-3-12-6-7-21-11-12/h6-7,11,13-14H,2-5,8-10H2,1H3/t13-,14+/m0/s1
• InChIKey: COQWFWJCNRVUSP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: (1R*,5R*)-3-(methylsulfonyl)-6-[3-(3-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): 0.6155528
• LogD (pH = 7.4): 0.61555314
• Log P: 0.61555314
• 摩尔折射率: 86.4317 cm^3
• 极化性: 34.36455 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.26
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3