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

• ChemBase编号: 762362
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H25N3O4S/c1-4-19-12(2)5-8-15(16(19)21)17(22)20-10-13-6-7-14(20)11-18(9-13)25(3,23)24/h5,8,13-14H,4,6-7,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: UDKZYXFQXXDHQS-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methylpyridin-2-one
• 别名: 1-ethyl-6-methyl-3-{[(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): -0.8337912
• LogD (pH = 7.4): -0.8337899
• Log P: -0.8337899
• 摩尔折射率: 96.9433 cm^3
• 极化性: 37.168182 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: 0.2
• LOG S: -3.36
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 2