3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 414974
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C19H21N3O2/c1-21-16-5-3-2-4-15(16)20-17(18(21)23)19(24)22-9-13-11-6-7-12(8-11)14(13)10-22/h2-5,11-14H,6-10H2,1H3/t11-,12+,13-,14+
• InChIKey: BAJJMSVJHJWNIS-KPWCQOOUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 3-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1-methylquinoxalin-2-one
• 别名: 3-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-1-methyl-2(1H)-quinoxalinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9199231
• LogD (pH = 7.4): 1.9199232
• Log P: 1.9199232
• 摩尔折射率: 92.059 cm^3
• 极化性: 34.47019 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.82
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 1