N-benzyl-2-[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 675260
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(N1C[C@@H]2N(CC(=O)NCc3ccccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)NCc1ccccc1
• InChI: InChI=1S/C18H28N4O3S/c1-20(2)26(24,25)22-12-16-8-9-17(13-22)21(11-16)14-18(23)19-10-15-6-4-3-5-7-15/h3-7,16-17H,8-14H2,1-2H3,(H,19,23)/t16-,17-/m1/s1
• InChIKey: ZXLMWMYCBLPGAL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N-benzyl-2-[(1R,5R)-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N-benzyl-2-{(1R*,5R*)-3-[(dimethylamino)sulfonyl]-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.204398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96143264
• LogD (pH = 7.4): -0.096786946
• Log P: -0.060204048
• 摩尔折射率: 101.716 cm^3
• 极化性: 40.552593 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.57
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4