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

• ChemBase编号: 379867
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(nccc3)N)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Nc1ncccc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H25N5O2S/c1-18(2)23(21,22)20-9-12-5-6-14(11-20)19(8-12)10-13-4-3-7-17-15(13)16/h3-4,7,12,14H,5-6,8-11H2,1-2H3,(H2,16,17)/t12-,14-/m1/s1
• InChIKey: OYKFYHSEKPYEHO-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0313125
• LogD (pH = 7.4): -0.57493234
• Log P: -0.40706167
• 摩尔折射率: 91.7695 cm^3
• 极化性: 35.905766 Å^3
• 极化表面积: 82.77 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: 1
• Log P: -0.86
• LOG S: -1.24
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 2