7-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase编号: 716443
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)c2cc3NC(=O)CNc3cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C21H28N4O2/c26-20-9-22-18-7-5-16(8-19(18)23-20)21(27)25-12-15-4-6-17(13-25)24(11-15)10-14-2-1-3-14/h5,7-8,14-15,17,22H,1-4,6,9-13H2,(H,23,26)/t15-,17-/m1/s1
• InChIKey: PJIWXGRZQMMEJV-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC传统名: 7-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
• 别名: 7-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-3,4-dihydroquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.86703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9974878
• LogD (pH = 7.4): -0.5644874
• Log P: 1.3254074
• 摩尔折射率: 107.842 cm^3
• 极化性: 39.893856 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.15
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3