(1S,5R)-N,N-dimethyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 772119
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)Cc1ncccc1)N(C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H22N4O3S/c1-17(2)23(21,22)18-9-12-6-7-14(11-18)19(15(12)20)10-13-5-3-4-8-16-13/h3-5,8,12,14H,6-7,9-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: VMXQIAXIRIAYDK-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N,N-dimethyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1S,5R)-N,N-dimethyl-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1S*,5R*)-N,N-dimethyl-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.76833135
• LogD (pH = 7.4): -0.7508847
• Log P: -0.7506573
• 摩尔折射率: 85.9066 cm^3
• 极化性: 34.47951 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: -1.52
• LOG S: -0.38
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 2