(1S,5R)-6-(2-chlorobenzenesulfonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 743680
• 分子式: C16H22ClN3O3S
• 平均质量: 371.88218
• 单一同位素质量: 371.10704026
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccccc1Cl)N(C)C
• InChI: InChI=1S/C16H22ClN3O3S/c1-18(2)16(21)19-9-12-7-8-13(11-19)20(10-12)24(22,23)15-6-4-3-5-14(15)17/h3-6,12-13H,7-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: PZPXRZLIUHRNLI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-chlorobenzenesulfonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-6-(2-chlorobenzenesulfonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-6-[(2-chlorophenyl)sulfonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3885796
• LogD (pH = 7.4): 1.3885801
• Log P: 1.3885801
• 摩尔折射率: 93.4269 cm^3
• 极化性: 36.87753 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.03
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 1