(1R,5R)-3-methanesulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 690244
• 分子式: C14H21N3O3S2
• 平均质量: 343.46484
• 单一同位素质量: 343.10243355
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)NCc3sccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)NCc1cccs1
• InChI: InChI=1S/C14H21N3O3S2/c1-22(19,20)16-8-11-4-5-12(10-16)17(9-11)14(18)15-7-13-3-2-6-21-13/h2-3,6,11-12H,4-5,7-10H2,1H3,(H,15,18)/t11-,12+/m0/s1
• InChIKey: IWPFJRHGUCMZIP-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-methanesulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1R,5R)-3-methanesulfonyl-N-(thiophen-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1R*,5R*)-3-(methylsulfonyl)-N-(2-thienylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.630579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08368755
• LogD (pH = 7.4): 0.08368768
• Log P: 0.08368771
• 摩尔折射率: 85.0789 cm^3
• 极化性: 33.694458 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.67
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2