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

• ChemBase编号: 772693
• 分子式: C24H23FN2O3
• 平均质量: 406.4494232
• 单一同位素质量: 406.16927083
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1ccccc1)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(Cc1ccccc1)C
• InChI: InChI=1S/C24H23FN2O3/c1-15-12-17(25)8-9-18(15)27-14-24-11-10-19(30-24)20(21(24)23(27)29)22(28)26(2)13-16-6-4-3-5-7-16/h3-12,19-21H,13-14H2,1-2H3/t19-,20?,21?,24-/m0/s1
• InChIKey: WBBXXPUHFRXYGG-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-benzyl-3-(4-fluoro-2-methylphenyl)-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)-N-benzyl-3-(4-fluoro-2-methylphenyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-benzyl-2-(4-fluoro-2-methylphenyl)-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: 13.107392
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8344934
• LogD (pH = 7.4): 2.8344927
• Log P: 2.8344934
• 摩尔折射率: 111.2149 cm^3
• 极化性: 42.281612 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.61
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4