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

• ChemBase编号: 544397
• 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)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H26N4O3S/c1-25(23,24)19-9-7-17(22)21-11-14-5-6-16(21)13-20(10-14)12-15-4-2-3-8-18-15/h2-4,8,14,16,19H,5-7,9-13H2,1H3/t14-,16+/m0/s1
• InChIKey: DJRGAHXSHHBFQT-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-oxo-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• IUPAC传统名: N-{3-oxo-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• 别名: N-{3-oxo-3-[(1S*,5R*)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.2179985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8046846
• LogD (pH = 7.4): -1.2313149
• Log P: -0.95068955
• 摩尔折射率: 95.1682 cm^3
• 极化性: 38.14669 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