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

• ChemBase编号: 678037
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: C12C(C(=O)N(Cc3cn(nc3)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(ccc1)C)C=C3
• Canonical SMILES: Cc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C23H26N4O3/c1-15-5-4-6-16(9-15)13-27-14-23-8-7-18(30-23)19(20(23)22(27)29)21(28)25(2)11-17-10-24-26(3)12-17/h4-10,12,18-20H,11,13-14H2,1-3H3/t18-,19?,20?,23-/m0/s1
• InChIKey: APPNFOZONHOVNA-VKDVSPNTSA-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-[(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-methyl-3-[(3-methylphenyl)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*)-N-methyl-2-(3-methylbenzyl)-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: 16.35015
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1860858
• LogD (pH = 7.4): 1.1861652
• Log P: 1.1861662
• 摩尔折射率: 124.7369 cm^3
• 极化性: 43.044254 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.38
• LOG S: -2.51
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5