(1S,5R)-3-(3-methanesulfonylpropanoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 681339
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCS(=O)(=O)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCS(=O)(=O)C
• InChI: InChI=1S/C17H23N3O4S/c1-25(23,24)9-7-16(21)19-10-13-5-6-15(12-19)20(17(13)22)11-14-4-2-3-8-18-14/h2-4,8,13,15H,5-7,9-12H2,1H3/t13-,15+/m0/s1
• InChIKey: YHJBYNMSOBOELY-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-methanesulfonylpropanoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(3-methanesulfonylpropanoyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(methylsulfonyl)propanoyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.22
• LOG S: -0.83
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.4651074
• LogD (pH = 7.4): -1.447662
• Log P: -1.4474347
• 摩尔折射率: 92.3278 cm^3
• 极化性: 36.730663 Å^3
• 极化表面积: 87.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5