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

• ChemBase编号: 397263
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3)C(=O)N(CCn1nccc1)C
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C23H26N4O4/c1-25(11-12-27-10-4-9-24-27)21(28)19-18-7-8-23(31-18)15-26(22(29)20(19)23)14-16-5-3-6-17(13-16)30-2/h3-10,13,18-20H,11-12,14-15H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: AAUXSVSTXXTWFS-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.354326
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5921886
• LogD (pH = 7.4): 0.5923196
• Log P: 0.5923213
• 摩尔折射率: 125.6353 cm^3
• 极化性: 43.898384 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.49
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7