6-fluoro-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 701303
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)ccc(c3)F)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)F
• InChI: InChI=1S/C18H19FN2O3/c19-9-1-2-14-10(5-9)11(6-17(22)20-14)18(23)21-7-12-13(8-21)16-4-3-15(12)24-16/h1-2,5,11-13,15-16H,3-4,6-8H2,(H,20,22)/t11?,12-,13+,15+,16-
• InChIKey: KBFBFVDMIOTUJZ-IYLVXCIHSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[(1R,2R,6S,7S)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-[(1R*,2R*,6S*,7S*)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5550093
• LogD (pH = 7.4): 0.55500925
• Log P: 0.55500937
• 摩尔折射率: 85.7731 cm^3
• 极化性: 32.348618 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 0.76
• LOG S: -2.26
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1