(1S,5R)-N,N-dimethyl-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide

• ChemBase编号: 854194
• 分子式: C13H21N5O2S
• 平均质量: 311.40314
• 单一同位素质量: 311.14159594
• SMILES: S(=O)(=O)(N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)C
• InChI: InChI=1S/C13H21N5O2S/c1-16(2)21(19,20)18-9-11-4-5-12(18)10-17(8-11)13-14-6-3-7-15-13/h3,6-7,11-12H,4-5,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: ZXHHMYQWIPMABA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N,N-dimethyl-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
• IUPAC传统名: (1S,5R)-N,N-dimethyl-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide
• 别名: (1S*,5R*)-N,N-dimethyl-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane-6-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.03515184
• LogD (pH = 7.4): -0.03302524
• Log P: -0.032998055
• 摩尔折射率: 81.4087 cm^3
• 极化性: 31.681402 Å^3
• 极化表面积: 69.64 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: 0.01
• LOG S: -2.79
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1