2-methanesulfonyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 822205
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: N1(C(=O)CS(=O)(=O)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CS(=O)(=O)C
• InChI: InChI=1S/C16H23N3O3S/c1-23(21,22)12-16(20)19-10-14-4-5-15(19)11-18(9-14)8-13-3-2-6-17-7-13/h2-3,6-7,14-15H,4-5,8-12H2,1H3/t14-,15+/m0/s1
• InChIKey: AJAJNGPTCDQNTR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-methanesulfonyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-methanesulfonyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(methylsulfonyl)acetyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.537133
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.589509
• LogD (pH = 7.4): -0.8599302
• Log P: -0.8020049
• 摩尔折射率: 88.3114 cm^3
• 极化性: 35.16135 Å^3
• 极化表面积: 70.58 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: 0
• Log P: -0.52
• LOG S: -2.28
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4