1-ethyl-4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 520819
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(=O)n(cc3)CC)C[C@H](C1)CC2)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H23N3O4S/c1-3-17-7-6-13(8-15(17)20)16(21)19-10-12-4-5-14(19)11-18(9-12)24(2,22)23/h6-8,12,14H,3-5,9-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: NFLCVOSUALLRIG-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1880537
• LogD (pH = 7.4): -1.1880518
• Log P: -1.1880518
• 摩尔折射率: 91.0491 cm^3
• 极化性: 35.338055 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.75
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 2