N-{3-oxo-3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide

• ChemBase编号: 578066
• 分子式: C16H23N5O4S
• 平均质量: 381.44992
• 单一同位素质量: 381.14707524
• SMILES: N1(C(=O)c2nccnc2)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)c1cnccn1)CCNS(=O)(=O)C
• InChI: InChI=1S/C16H23N5O4S/c1-26(24,25)19-5-4-15(22)21-10-12-2-3-13(21)11-20(9-12)16(23)14-8-17-6-7-18-14/h6-8,12-13,19H,2-5,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: KYTJHRCKVGVZGS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-oxo-3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• IUPAC传统名: N-{3-oxo-3-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• 别名: N-{3-oxo-3-[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.507389
• LogD (pH = 7.4): -2.5074465
• Log P: -2.5073879
• 摩尔折射率: 93.4906 cm^3
• 极化性: 36.84548 Å^3
• 极化表面积: 112.57 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: 6
• 质子供体: 1
• Log P: -1.89
• LOG S: -1.68
• 极化表面积: 112.57 Å^2
• 可自由旋转的化学键: 4