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

• ChemBase编号: 418489
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: C12C(C(=O)N(Cc3ncncc3)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(Cc1ccncn1)C
• InChI: InChI=1S/C23H24N4O3/c1-15-4-3-5-16(10-15)11-27-13-23-8-6-18(30-23)19(20(23)22(27)29)21(28)26(2)12-17-7-9-24-14-25-17/h3-10,14,18-20H,11-13H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: RTKJTELCCRZSLG-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.348242
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9162447
• LogD (pH = 7.4): 0.9162674
• Log P: 0.9162677
• 摩尔折射率: 111.9756 cm^3
• 极化性: 42.685688 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -3.23
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5