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

• ChemBase编号: 706214
• 分子式: C21H20FN3O3S
• 平均质量: 413.4652032
• 单一同位素质量: 413.12094074
• SMILES: C12C(C(=O)N(Cc3nccs3)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(Cc1nccs1)C
• InChI: InChI=1S/C21H20FN3O3S/c1-24(11-16-23-8-9-29-16)19(26)17-15-6-7-21(28-15)12-25(20(27)18(17)21)10-13-2-4-14(22)5-3-13/h2-9,15,17-18H,10-12H2,1H3/t15-,17?,18?,21-/m0/s1
• InChIKey: WDFXPPAZRBFVFB-NSUOALMASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.347122
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1193522
• LogD (pH = 7.4): 1.1195434
• Log P: 1.1195459
• 摩尔折射率: 105.5441 cm^3
• 极化性: 40.236435 Å^3
• 极化表面积: 62.74 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: 2.28
• LOG S: -2.59
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5