N-{3-oxo-3-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide

• ChemBase编号: 334258
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C(=O)CCNS(=O)(=O)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H24N4O4S/c1-26(24,25)19-8-6-16(22)21-11-13-4-5-15(21)12-20(10-13)17(23)14-3-2-7-18-9-14/h2-3,7,9,13,15,19H,4-6,8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: BAWUJRUIPRBEKM-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-oxo-3-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• IUPAC传统名: N-{3-oxo-3-[(1S,5R)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• 别名: N-{3-oxo-3-[(1S*,5R*)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.217938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6805052
• LogD (pH = 7.4): -1.675687
• Log P: -1.6755658
• 摩尔折射率: 96.0195 cm^3
• 极化性: 37.683388 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.49
• LOG S: -2.01
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 4