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

• ChemBase编号: 470463
• 分子式: C21H20FN3O4
• 平均质量: 397.3996032
• 单一同位素质量: 397.14378436
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nocc1)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(Cc1nocc1)C
• InChI: InChI=1S/C21H20FN3O4/c1-12-9-13(22)3-4-15(12)25-11-21-7-5-16(29-21)17(18(21)20(25)27)19(26)24(2)10-14-6-8-28-23-14/h3-9,16-18H,10-11H2,1-2H3/t16-,17?,18?,21-/m0/s1
• InChIKey: YNEQUFCEUKZKFF-RJPLPAITSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(4-fluoro-2-methylphenyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-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-N-(1,2-oxazol-3-ylmethyl)-4-oxo-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-(isoxazol-3-ylmethyl)-N-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1073675
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2805105
• LogD (pH = 7.4): 1.2805098
• Log P: 1.2805107
• 摩尔折射率: 102.1347 cm^3
• 极化性: 38.372467 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.34
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 4