5-chloro-3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 680999
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: O=c1[nH]c(C)c(c(c1C(=O)N1[C@H]2CCNC[C@@H]1CC2)C)Cl
• InChI: InChI=1S/C15H20ClN3O2/c1-8-12(14(20)18-9(2)13(8)16)15(21)19-10-3-4-11(19)7-17-6-5-10/h10-11,17H,3-7H2,1-2H3,(H,18,20)/t10-,11+/m1/s1
• InChIKey: KEIPYIWVOHSCFE-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-3-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.717318
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6771605
• LogD (pH = 7.4): -1.0798489
• Log P: -0.0027713357
• 摩尔折射率: 83.0547 cm^3
• 极化性: 31.503736 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 0.2
• LOG S: -2.94
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 1