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

• ChemBase编号: 546341
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: C12C(C(=O)N(Cc3n[nH]c(c3)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C23H26N4O4/c1-14-9-16(25-24-14)12-26(2)21(28)19-18-7-8-23(31-18)13-27(22(29)20(19)23)11-15-5-4-6-17(10-15)30-3/h4-10,18-20H,11-13H2,1-3H3,(H,24,25)/t18-,19?,20?,23-/m0/s1
• InChIKey: FFJZFRAGMGELJM-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-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-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(3-methoxybenzyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-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: 14.477035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67226714
• LogD (pH = 7.4): 0.6724286
• Log P: 0.6724307
• 摩尔折射率: 115.5704 cm^3
• 极化性: 43.819244 Å^3
• 极化表面积: 87.76 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.54
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6