(1R,7S)-3-(4-fluoro-2-methylphenyl)-N-methyl-4-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 841233
• 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(CCc1c[nH]nc1)C)C=C3)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C22H23FN4O3/c1-13-9-15(23)3-4-16(13)27-12-22-7-5-17(30-22)18(19(22)21(27)29)20(28)26(2)8-6-14-10-24-25-11-14/h3-5,7,9-11,17-19H,6,8,12H2,1-2H3,(H,24,25)/t17-,18?,19?,22-/m0/s1
• InChIKey: JWYLITILGZERTI-HXTDOEILSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.080379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4271976
• LogD (pH = 7.4): 1.427336
• Log P: 1.4273386
• 摩尔折射率: 109.6573 cm^3
• 极化性: 40.98861 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.72
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5