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

• ChemBase编号: 688632
• 分子式: C22H21FN2O4
• 平均质量: 396.4115432
• 单一同位素质量: 396.14853538
• SMILES: C12C(C(=O)N(Cc3cocc3)C)[C@H]3O[C@]1(CN(C2=O)Cc1ccc(F)cc1)C=C3
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C22H21FN2O4/c1-24(10-15-7-9-28-12-15)20(26)18-17-6-8-22(29-17)13-25(21(27)19(18)22)11-14-2-4-16(23)5-3-14/h2-9,12,17-19H,10-11,13H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: SWYVALUGAVCLAP-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(4-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-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-fluorophenyl)methyl]-N-(furan-3-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(4-fluorobenzyl)-N-(3-furylmethyl)-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: 16.350187
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5278322
• LogD (pH = 7.4): 1.5278323
• Log P: 1.5278323
• 摩尔折射率: 103.5221 cm^3
• 极化性: 39.291992 Å^3
• 极化表面积: 62.99 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: 0
• Log P: 2.19
• LOG S: -2.79
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5