1-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 732988
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: [C@H]1([C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C21H25N3O2/c25-19(18-16-12-5-6-13(11-12)17(16)18)24-9-7-21(8-10-24)20(26)22-14-3-1-2-4-15(14)23-21/h1-4,12-13,16-18,23H,5-11H2,(H,22,26)/t12-,13+,16+,17-,18-
• InChIKey: SBPSAJWHANBMJC-NOAKMGFQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(1R,2S,3S,4R,5S)-tricyclo[3.2.1.0^2,^4]octane-3-carbonyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(1R*,2S*,3r,4R*,5S*)-tricyclo[3.2.1.0~2,4~]oct-3-ylcarbonyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3118702
• LogD (pH = 7.4): 1.311899
• Log P: 1.3119004
• 摩尔折射率: 100.908 cm^3
• 极化性: 37.85861 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: 2
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.88
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1