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

• ChemBase编号: 496608
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: C12C(C(=O)N(Cc3cn(nc3)CC)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(ccc1)C)C=C3
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccc(c1)C)O2)C
• InChI: InChI=1S/C24H28N4O3/c1-4-28-14-18(11-25-28)12-26(3)22(29)20-19-8-9-24(31-19)15-27(23(30)21(20)24)13-17-7-5-6-16(2)10-17/h5-11,14,19-21H,4,12-13,15H2,1-3H3/t19-,20?,21?,24-/m0/s1
• InChIKey: RFJUIVCEMSLINA-YOTFRABOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.35015
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5428989
• LogD (pH = 7.4): 1.5429732
• Log P: 1.5429741
• 摩尔折射率: 129.4855 cm^3
• 极化性: 44.882175 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.03
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6