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

• ChemBase编号: 665319
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)N(C)C)C[C@@H](C1)CC2)c1cnccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cccnc1)N(C)C
• InChI: InChI=1S/C15H22N4O3S/c1-17(2)15(20)18-9-12-5-6-13(11-18)19(10-12)23(21,22)14-4-3-7-16-8-14/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: XQZBFNNCIOXKSZ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.43315235
• LogD (pH = 7.4): -0.43313724
• Log P: -0.43313706
• 摩尔折射率: 86.4652 cm^3
• 极化性: 34.073147 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.55
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 1