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

• ChemBase编号: 567404
• 分子式: C23H25FN4O3
• 平均质量: 424.4680032
• 单一同位素质量: 424.1910689
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1ccc(F)cc1)C=C3)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C23H25FN4O3/c1-26(10-8-16-11-25-27(2)12-16)21(29)19-18-7-9-23(31-18)14-28(22(30)20(19)23)13-15-3-5-17(24)6-4-15/h3-7,9,11-12,18-20H,8,10,13-14H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: OCACXMJZMSKDIN-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-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-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.76
• 极化表面积: 67.67 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.355925
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1040059
• LogD (pH = 7.4): 1.1041067
• Log P: 1.104108
• 摩尔折射率: 124.6671 cm^3
• 极化性: 42.82542 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6