2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 510563
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3[nH]c4c(c(=O)c3)cccc4)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N3O4S/c1-26(24,25)20-9-12-6-7-13(11-20)21(10-12)18(23)16-8-17(22)14-4-2-3-5-15(14)19-16/h2-5,8,12-13H,6-7,9-11H2,1H3,(H,19,22)/t12-,13+/m0/s1
• InChIKey: IOOQLJVZHUFDHJ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-quinolin-4-one
• 别名: 2-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.273727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3563989
• LogD (pH = 7.4): 0.3054636
• Log P: 0.35710484
• 摩尔折射率: 99.6833 cm^3
• 极化性: 37.76584 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: 1.8
• LOG S: -3.47
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 1