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

• ChemBase编号: 616857
• 分子式: C21H20FN3O3S
• 平均质量: 413.4652032
• 单一同位素质量: 413.12094074
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nc(sc1)C)C)C=C3)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C21H20FN3O3S/c1-12-23-14(10-29-12)9-24(2)19(26)17-16-7-8-21(28-16)11-25(20(27)18(17)21)15-5-3-13(22)4-6-15/h3-8,10,16-18H,9,11H2,1-2H3/t16-,17?,18?,21-/m0/s1
• InChIKey: CMUOYSUMOMSCNJ-RJPLPAITSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.108339
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1834189
• LogD (pH = 7.4): 1.1843882
• Log P: 1.1844014
• 摩尔折射率: 105.3006 cm^3
• 极化性: 40.14676 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.81
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4