N-{3-oxo-3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide

• ChemBase编号: 552951
• 分子式: C17H26N4O3S
• 平均质量: 366.47834
• 单一同位素质量: 366.17256171
• SMILES: N1(C(=O)CCNS(=O)(=O)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H26N4O3S/c1-25(23,24)19-9-6-17(22)21-12-15-2-3-16(21)13-20(11-15)10-14-4-7-18-8-5-14/h4-5,7-8,15-16,19H,2-3,6,9-13H2,1H3/t15-,16+/m0/s1
• InChIKey: CWGKOYLMZFMNKT-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-oxo-3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• IUPAC传统名: N-{3-oxo-3-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• 别名: N-{3-oxo-3-[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.218373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6869833
• LogD (pH = 7.4): -1.9113647
• Log P: -1.0321615
• 摩尔折射率: 95.6904 cm^3
• 极化性: 38.145626 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.44
• LOG S: -1.51
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5