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

• ChemBase编号: 441264
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1cn(nc1)C)C)C=C3)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(cc1)C(C)C)O2)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C24H28N4O3/c1-15(2)17-5-7-18(8-6-17)28-14-24-10-9-19(31-24)20(21(24)23(28)30)22(29)26(3)12-16-11-25-27(4)13-16/h5-11,13,15,19-21H,12,14H2,1-4H3/t19-,20?,21?,24-/m0/s1
• InChIKey: GFJQVUNEGUNYAE-YOTFRABOSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-oxo-3-[4-(propan-2-yl)phenyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-(4-isopropylphenyl)-N-methyl-N-[(1-methylpyrazol-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-isopropylphenyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Log P: 1.8512393
• 摩尔折射率: 129.0515 cm^3
• 极化性: 44.87072 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.108088
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8511589
• LogD (pH = 7.4): 1.8512374

Provided by Chembridge

• Log P: 2.11
• LOG S: -3.13
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0