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

• ChemBase编号: 601088
• 分子式: C19H21FN2O2
• 平均质量: 328.3806432
• 单一同位素质量: 328.15870614
• SMILES: N1(C(=O)C2c3c(NC(=O)C2)ccc(c3)F)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)F
• InChI: InChI=1S/C19H21FN2O2/c20-12-3-4-17-13(6-12)14(7-18(23)21-17)19(24)22-8-15-10-1-2-11(5-10)16(15)9-22/h3-4,6,10-11,14-16H,1-2,5,7-9H2,(H,21,23)/t10-,11+,14?,15-,16+
• InChIKey: GYMHEAPVJLBQIA-PDLCYRHZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.749373
• LogD (pH = 7.4): 1.7493728
• Log P: 1.749373
• 摩尔折射率: 88.8358 cm^3
• 极化性: 33.447807 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.66
• LOG S: -3.87
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 1