1-{3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 567759
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)CCn3c(=O)cccc3C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H25N3O4S/c1-13-4-3-5-16(21)19(13)9-8-17(22)20-11-14-6-7-15(20)12-18(10-14)25(2,23)24/h3-5,14-15H,6-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: SHDJZEKDZCRCEU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 6-methyl-1-{3-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-3-oxopropyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0628452
• LogD (pH = 7.4): -1.0628449
• Log P: -1.0628449
• 摩尔折射率: 96.9044 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.24
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 3