(1R,7S)-3-(4-fluorophenyl)-N-methyl-4-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 597604
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(CCCn1nccc1)C)C=C3)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCCn1cccn1)C
• InChI: InChI=1S/C22H23FN4O3/c1-25(11-3-13-26-12-2-10-24-26)20(28)18-17-8-9-22(30-17)14-27(21(29)19(18)22)16-6-4-15(23)5-7-16/h2,4-10,12,17-19H,3,11,13-14H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: DOEXFNVXCJVUFY-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(4-fluorophenyl)-N-methyl-4-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-(4-fluorophenyl)-N-methyl-4-oxo-N-[3-(pyrazol-1-yl)propyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(4-fluorophenyl)-N-methyl-1-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.108652
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8860033
• LogD (pH = 7.4): 0.886137
• Log P: 0.8861396
• 摩尔折射率: 119.4189 cm^3
• 极化性: 41.063213 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.67
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6