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

• ChemBase编号: 591303
• 分子式: C14H18ClN3O4S
• 平均质量: 359.82842
• 单一同位素质量: 359.07065475
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(c(=O)[nH]c3)Cl)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C14H18ClN3O4S/c1-23(21,22)17-6-9-2-3-11(8-17)18(7-9)14(20)10-4-12(15)13(19)16-5-10/h4-5,9,11H,2-3,6-8H2,1H3,(H,16,19)/t9-,11+/m0/s1
• InChIKey: RNSUVMPUCWNHSQ-GXSJLCMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.242596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1078217
• LogD (pH = 7.4): -1.1132349
• Log P: -1.1077502
• 摩尔折射率: 86.1951 cm^3
• 极化性: 33.59837 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.21
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 1