(1R,5R)-6-(6-aminopyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase编号: 520440
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cnc(cc3)N)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N5O3S/c1-18(2)24(22,23)19-8-11-3-5-13(10-19)20(9-11)15(21)12-4-6-14(16)17-7-12/h4,6-7,11,13H,3,5,8-10H2,1-2H3,(H2,16,17)/t11-,13+/m0/s1
• InChIKey: HEGSCDVTIUTPFD-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(6-aminopyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC传统名: (1R,5R)-6-(6-aminopyridine-3-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• 别名: (1R*,5R*)-6-[(6-amino-3-pyridinyl)carbonyl]-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): -1.2347006
• LogD (pH = 7.4): -1.0533962
• Log P: -1.050466
• 摩尔折射率: 92.0986 cm^3
• 极化性: 35.432743 Å^3
• 极化表面积: 99.84 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: 1
• Log P: -1.38
• LOG S: -1.91
• 极化表面积: 99.84 Å^2
• 可自由旋转的化学键: 1