3-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 774944
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=c1[nH]c2ccccc2nc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C20H24N4O2/c25-19-18(21-16-3-1-2-4-17(16)22-19)20(26)24-11-14-7-8-15(12-24)23(10-14)9-13-5-6-13/h1-4,13-15H,5-12H2,(H,22,25)/t14-,15-/m1/s1
• InChIKey: WAIFFRRFTUAYCX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinoxalin-2-one
• 别名: 3-{[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}quinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.004314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2287511
• LogD (pH = 7.4): 0.30611038
• Log P: 1.9337904
• 摩尔折射率: 102.1786 cm^3
• 极化性: 37.838093 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.47
• LOG S: -3.02
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3