(1R,7S)-3-(2,2-dimethylpropyl)-6-(7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 719796
• 分子式: C23H27FN2O3
• 平均质量: 398.4704832
• 单一同位素质量: 398.20057095
• SMILES: C12C(C(=O)N3Cc4c(CC3)ccc(c4)F)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: Fc1ccc2c(c1)CN(CC2)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2
• InChI: InChI=1S/C23H27FN2O3/c1-22(2,3)12-26-13-23-8-6-17(29-23)18(19(23)21(26)28)20(27)25-9-7-14-4-5-16(24)10-15(14)11-25/h4-6,8,10,17-19H,7,9,11-13H2,1-3H3/t17-,18?,19?,23-/m0/s1
• InChIKey: PYEMTYMZCINUMD-XTQUCYJYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-6-(7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-(2,2-dimethylpropyl)-6-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(2,2-dimethylpropyl)-7-[(7-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.371338
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.325306
• LogD (pH = 7.4): 2.3253062
• Log P: 2.3253062
• 摩尔折射率: 107.848 cm^3
• 极化性: 41.268456 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.67
• LOG S: -3.83
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3