(1R,5R)-N,N-dimethyl-6-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 795171
• 分子式: C14H25N5O2S2
• 平均质量: 359.5106
• 单一同位素质量: 359.14496707
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc(sc3)NC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CNc1scc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H25N5O2S2/c1-15-14-16-12(10-22-14)8-18-6-11-4-5-13(18)9-19(7-11)23(20,21)17(2)3/h10-11,13H,4-9H2,1-3H3,(H,15,16)/t11-,13-/m1/s1
• InChIKey: ROBKCAHGNVQJSP-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 16.687517
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.852755
• LogD (pH = 7.4): -0.085415676
• Log P: -0.057628006
• 摩尔折射率: 93.2658 cm^3
• 极化性: 36.459644 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.9
• LOG S: -1.35
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3