2-{2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 687321
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cn3nc(c(cc3=O)C)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C16H24N4O4S/c1-11-6-15(21)20(17-12(11)2)10-16(22)19-8-13-4-5-14(19)9-18(7-13)25(3,23)24/h6,13-14H,4-5,7-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: XWJDTDQFFFUDNO-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-5,6-dimethyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3-one
• 别名: 5,6-dimethyl-2-{2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.566939
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4201394
• LogD (pH = 7.4): -1.4201393
• Log P: -1.4201393
• 摩尔折射率: 93.1351 cm^3
• 极化性: 36.336784 Å^3
• 极化表面积: 90.36 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: 5
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.72
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2