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

• ChemBase编号: 774316
• 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)C)C)[C@H]3O[C@]1(CN(C2=O)CCc1ccc(cc1)C)C=C3
• Canonical SMILES: Cc1ccc(cc1)CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C24H28N4O3/c1-16-4-6-17(7-5-16)9-11-28-15-24-10-8-19(31-24)20(21(24)23(28)30)22(29)26(2)13-18-12-25-27(3)14-18/h4-8,10,12,14,19-21H,9,11,13,15H2,1-3H3/t19-,20?,21?,24-/m0/s1
• InChIKey: YZJPAQSGIAYMMG-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]-3-[2-(4-methylphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N-methyl-3-[2-(4-methylphenyl)ethyl]-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*)-N-methyl-2-[2-(4-methylphenyl)ethyl]-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

• Acid pKa: 16.377798
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.474747
• LogD (pH = 7.4): 1.4748265
• Log P: 1.4748274
• 摩尔折射率: 129.4919 cm^3
• 极化性: 44.884327 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: 1.88
• LOG S: -3.03
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6